lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: XGQOMGTVMVBTTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.58, ALogP 4.1, HBA 5, HBD 2, PSA 83.85, QED 0.39
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)cn1)NO
InChIKey: ZECYYPLQJFRHNB-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 = 489.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 538.03, ALogP 5.94, HBA 8, HBD 4, PSA 116.99, QED 0.09
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: FYJXMEVBZJEXMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 4.71, HBA 7, HBD 2, PSA 95.93, QED 0.42
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNBHJTYIJMLFLC-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human full-length ADAMTS4 using 5,6 fluorescein[FAM]-Ala-Glu-Leu-Gln-Gly-Arg-Pro-Ile-Ser-Ile-Ala-Lyscarboxytetramethylrhodamine as substrate measured after 2 hrs by FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: OTGNRFVSZUQTIQ-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 683.84, ALogP 4.3, HBA 10, HBD 4, PSA 134.24, QED 0.14
Compound (SMILES): N[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5
InChIKey: UGMHMJLRYWSMNU-OSXBXZONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.42, ALogP 1.49, HBA 5, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): c1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: GYUNRLZOSIBOCG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): COCCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: GEERMKPKHRKXIY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 2.08, HBA 6, HBD 1, PSA 64.34, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccc(F)cc1
InChIKey: GMJQEXOCDFLDPJ-DNTJNYDQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.23, ALogP 3.36, HBA 5, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: DDHPDOGCZLIDPA-WPRGIUPFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 812.72, ALogP 5.96, HBA 11, HBD 4, PSA 193.3, QED 0.07
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1[N+](=O)[O-]
InChIKey: LAVLOVPVLLSGCF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccncc3)cc12
InChIKey: OCFSNJHEQQYNIL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.4, ALogP 2.88, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1nc2ncnn2c(NCCO)c1Cc1ccccc1
InChIKey: PMYIWCWPEDZXII-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.34, ALogP 1.43, HBA 6, HBD 2, PSA 75.34, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LKGYQUQHVGIHMG-LDBQJEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1247.52
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3nccs3)c2)c1
InChIKey: NOUSJMBZQMEGPS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Inhibition of KV3.1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.55, ALogP 4.4, HBA 5, HBD 2, PSA 74.33, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: HIUQPYXZCZSVRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IEBUCFRRPZITAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 327.39, ALogP 5.02, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): CC(=O)C(C(C)=O)=C1N(CC2CC2)C2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: LQOGPRWMXHMFLZ-DMEXSXSMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.52, ALogP 2.24, HBA 7, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C(C)C)c4)c3n2)cnc1OC
InChIKey: URSIUFOVWICYIY-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 379.42, ALogP 2.84, HBA 9, HBD 1, PSA 105.38, QED 0.57
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccsc1
InChIKey: LYPPXRDGIFOZKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.52, ALogP 4.56, HBA 6, HBD 1, PSA 62.91, QED 0.42
Compound (SMILES): FC(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: GQLKGWQEOIXTMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): Cc1nc2sc3c(NC4CC4)nncc3c2c(C)c1Cl.Cl
InChIKey: AXMIOJUDTQWVBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BWVHAZIIKXCXDT-BKFCSZODSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1246.53
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: IFACOHQKAFNVDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.54, ALogP 5.24, HBA 8, HBD 1, PSA 108.32, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(NC(N)=O)cc5)coc4c3)cc2)CC1
InChIKey: UVOJVOHBYLNVCM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 427.51, ALogP 4.4, HBA 5, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(NCCCC(=O)O)c1Cc1cccc(N)c1
InChIKey: JVHDAALXWYXFOY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.39, ALogP 1.88, HBA 7, HBD 3, PSA 118.43, QED 0.44
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: LDBDZEBZXYQPTJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: NEUDLPNFJURTNQ-WHCFWRGISA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition of his-tagged N-terminal human Gal-9 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 621.35, ALogP 4.18, HBA 10, HBD 2, PSA 120.34, QED 0.24
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-SOLBZPMBSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CN1C(=O)C(=O)N(CC(=O)c2cccs2)C1=O
InChIKey: RORWTTKRWXIHGJ-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Non-competitive inhibition of Staphylococcus aureus pyruvate carboxylase assessed as inhibition constant pretreated with ATP followed by pyruvate, HCO3- and NADH addition by steady state kinetic analysis
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.25, ALogP 0.35, HBA 5, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): CCCCCn1ccc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc21
InChIKey: HUTZCEAMSYTAJU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXgamma using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): O=C(CCCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: GKOVXGYVBXHCOW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at C-terminal RLucII-fused human ER-alpha expressed in HEK293T cells co-expressing CoA-YFP-fused LXXLL coactivator motif from NCOA2 in presence of E2 by BRET assay
Measurement: IC50 = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 600.78, ALogP 7.37, HBA 7, HBD 3, PSA 99.1, QED 0.06
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at HTR2B (unknown origin) by calcium flux assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCC2
InChIKey: RFKHKOZYFWZDAJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant human GluN1/GluN2B receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -20 mV holding potential by electrophysiology assay
Measurement: IC50 ~ 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 290.37, ALogP 4.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6[nH]ccc56)coc4c3)cc2)CC1
InChIKey: KVLSZJPFQDRDPI-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 409.49, ALogP 4.79, HBA 5, HBD 1, PSA 61.19, QED 0.46
Compound (SMILES): O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: QCYFDOOWTYKXND-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes measured after 40 mins incubation by LC-MS/MS analysis
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 435.57, ALogP 6.42, HBA 6, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1OC(F)(F)F
InChIKey: VLBAPZGQKCIVIH-WIXLDOGYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of his-tagged N-terminal human Gal-1 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 637.35, ALogP 4.06, HBA 11, HBD 2, PSA 129.57, QED 0.23
Compound (SMILES): CC(=O)/C=C1/NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: LKCSVVQOYPETIB-HFIBFQPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.39, ALogP 1.16, HBA 6, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)on1)B(O)O
InChIKey: VFEVCWAXCNSNSH-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 308.19
Compound (SMILES): FC(F)(F)c1cc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)ccn1
InChIKey: VKERNSHNOYXLCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.37, ALogP 5.43, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: QPVPBCXDMKGAQP-FBUQYSLZSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in wild-type Escherichia coli MC4100 using MBP-Flag-LacYTMD2-Trx as substrate
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 774.92, ALogP 0.36, HBA 9, HBD 9, PSA 262.38, QED 0.03
Compound (SMILES): O=c1cc(O)cc(CCCCCC2CCCCC2)[nH]1
InChIKey: DFFULFCPKWLZLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 263.38, ALogP 3.76, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): COc1cc(-c2ccc3[nH]c(NC(=O)NCCOc4cccnc4)nc3c2)cnc1OC
InChIKey: YBPCYHFIQZVIRM-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 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 434.46, ALogP 3.24, HBA 7, HBD 3, PSA 123.28, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2)c1
InChIKey: ANHYOVWSJNFDLF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 523.03, ALogP 5.05, HBA 7, HBD 1, PSA 102.01, QED 0.39
Compound (SMILES): c1cc(-c2cc(C3CCNCC3)n[nH]2)c2cc[nH]c2n1
InChIKey: KAVINHSQSZLJGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 267.34, ALogP 2.42, HBA 3, HBD 3, PSA 69.39, QED 0.67
Compound (SMILES): CO[C@@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-BQFCYCMXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccccc2)c1Cc1cccc(N)c1
InChIKey: VRAGLLHTHJHMSS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 3.22, HBA 6, HBD 2, PSA 81.13, QED 0.54
Compound (SMILES): COC(=O)c1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: CYTPXFVWWMFAJD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.45, ALogP 3.27, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CN1CCCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2)CC1
InChIKey: CMLZWOZIYPTVCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/L858R mutant (unknown origin)
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 572.53, ALogP 4.77, HBA 8, HBD 3, PSA 102.49, QED 0.35
Compound (SMILES): Cc1nc2oc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: PSYRZNJHKGGCAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.74, ALogP 3.62, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KBDMHWKHXBSPGM-HHHXNRCGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 60 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 563.68, ALogP 4.84, HBA 6, HBD 2, PSA 128.11, QED 0.4
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: DLNQQIKPLWYLIB-QNGOZBTKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 48.42 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.52, ALogP 0.29, HBA 6, HBD 5, PSA 156.94, QED 0.11
Compound (SMILES): O=C(OCCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: HJOPDTWXIWUHRZ-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 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NO)cc1
InChIKey: FMCAMBYZONPQAZ-WQLSENKSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 398.69 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.29, ALogP -0.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: BQUHUDOWTAYJIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 561.13, ALogP 3.93, HBA 9, HBD 3, PSA 113.99, QED 0.24
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2cccnc2[nH]1
InChIKey: FOSINXDOLAIHSG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: XFTQPZUUCHXBFM-CTIFCZGASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 717.89, ALogP 4.33, HBA 8, HBD 3, PSA 155.5, QED 0.16
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2cccc(C(=O)NO)c2)cc1
InChIKey: MCRFDLGSJWXWCS-UNOMPAQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 560.6 nM (pChEMBL 6.25)
Descriptors: MW 432.44, ALogP 0.67, HBA 5, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(OCCN5CCNCC5)cc4)cc3c2)cs1
InChIKey: XJINQPXIAIYVNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.59, ALogP 4.53, HBA 6, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): N#Cc1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: UWXAGMXVWDWRRX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.31, ALogP 3.83, HBA 4, HBD 2, PSA 73.73, QED 0.71
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)cc2)c1
InChIKey: CWBOWKBAALOURN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (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 488.59, ALogP 4.4, HBA 7, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: SVNFOGJWSOMBNJ-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 493.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 544.58, ALogP 6.05, HBA 7, HBD 2, PSA 111.67, QED 0.22
Compound (SMILES): COc1ccc(O)c(Nc2ncc3cc(-c4ccc(-c5cccc(C)n5)cc4Cl)c(=O)n(CCCCN)c3n2)c1
InChIKey: AUGTXTWXBQFBCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 557.05, ALogP 5.68, HBA 9, HBD 3, PSA 128.18, QED 0.16
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
InChIKey: ZGOADLIMIODLBG-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.46, ALogP 3.01, HBA 8, HBD 2, PSA 111.9, QED 0.41
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: UJKLWKJOOKVYPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2cccnc2[nH]1
InChIKey: BBYFVFBCLWNUQR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCCN(C)CC1
InChIKey: AYHLAGYMKZQTMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/L858R mutant (unknown origin)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 586.56, ALogP 5.08, HBA 8, HBD 3, PSA 102.49, QED 0.34
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C3OCCO3)c2)cc1OC
InChIKey: PAZUJBZUWKVGSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 587.5, ALogP 5.59, HBA 8, HBD 1, PSA 103.4, QED 0.35
Compound (SMILES): CC1Cc2ccccc2N(c2cc(Cl)nc(OCCC(=O)O)n2)C1
InChIKey: UNTLIBYKHAHIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.8, ALogP 3.31, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): Fc1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: CJYPLQDLOHHSGA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 373.43, ALogP 4.71, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: MLOLQJNKXBNWFW-JMUPIODPSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 4731.42
Compound (SMILES): Cc1nc2ncnn2c(NCc2cccnc2)c1Cc1cccc(N)c1
InChIKey: REKBZIINVKBDJD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 2.61, HBA 7, HBD 2, PSA 94.02, QED 0.54
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(F)c1
InChIKey: BJCJPPYJQMCKQD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.33, ALogP 2.23, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): O=C(CCCCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: YYTVHUNDYNUXIM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at C-terminal RLucII-fused human ER-alpha expressed in HEK293T cells co-expressing CoA-YFP-fused LXXLL coactivator motif from NCOA2 in presence of E2 by BRET assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 602.75, ALogP 6.81, HBA 8, HBD 3, PSA 108.33, QED 0.06
Compound (SMILES): Cc1nc2sc3c(NC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SWHYPVCIFKRIEU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: JZBISQRYUUZSEV-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 612.58, ALogP 4.16, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCNCC1
InChIKey: LPBVBHBFWUMHMQ-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.95, ALogP 6.09, HBA 6, HBD 4, PSA 94.73, QED 0.08
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)CF)cc12
InChIKey: SZIZMZKXYVOCGE-UEWDXFNNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.39, ALogP 1.43, HBA 6, HBD 2, PSA 115.55, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC)cc2)NC1=O
InChIKey: VRJGJJHXIJDUDK-IFQSKSCASA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.86, ALogP 4.96, HBA 5, HBD 5, PSA 128.43, QED 0.17
Compound (SMILES): CNC(=O)c1ncn2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: ZYRAGIUNEKRKPA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 525.9, ALogP 3.64, HBA 7, HBD 2, PSA 114.69, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIKey: XLDMMEALGAAMIB-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 505.77, ALogP 6.56, HBA 4, HBD 3, PSA 93.45, QED 0.13
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)nc(O)c2C#N)cc1
InChIKey: YNZJVJKWDHQACX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.42, ALogP 3.17, HBA 8, HBD 3, PSA 159.06, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: AQHVWZXYVCQRRK-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BDUNAZSUROMMAF-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) using AQT0101 as substrate without preincubation in presence of ATP by microplate reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 600.66, ALogP 3.69, HBA 13, HBD 1, PSA 168.31, QED 0.21
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)s1
InChIKey: HDRUKPNNMMHQHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Agonist activity at human CXCR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.52, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(CS(C)(=O)=O)c3)c2o1
InChIKey: OZPNRBXVIUPSDJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 507.63, ALogP 1.81, HBA 8, HBD 0, PSA 109.9, QED 0.5
Compound (SMILES): c1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1
InChIKey: GMPHVOTWONBRGP-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 = 569 nM (pChEMBL 6.25)
Descriptors: MW 367.48, ALogP 5.17, HBA 8, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NC(CCCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: GWKXLRQUXFNFAS-YIUSCPJYSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in wild-type Escherichia coli MC4100 using MBP-Flag-LacYTMD2-Trx as substrate
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 772.95, ALogP 1.17, HBA 8, HBD 9, PSA 253.15, QED 0.03
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC([C@H](O)[C@H](O)c4ccc(C)cc4)CC3)c2n1
InChIKey: NNEBZSDVZCUBGK-RPBOFIJWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pBR322 DNA as substrate incubated at 37 degreeC for 30 to 45 mins followed by incubation at 75 degreeC for 10 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 17090 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.53, ALogP 3.43, HBA 6, HBD 2, PSA 78.71, QED 0.59
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: CPJBNLAYIANDAO-UNOMPAQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.44, ALogP 0.67, HBA 5, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: JZLLFHHGSORGMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in T-REx-293 cells incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.49, ALogP 2.12, HBA 7, HBD 0, PSA 73.87, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIKey: REIQMCUFXUGRAE-JFLMPSFJSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 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 412.49, ALogP 4.72, HBA 6, HBD 1, PSA 65.1, QED 0.3
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: HNAJRGGYBUJETB-MRXNPFEDSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of human TrkC by Eurofins kinase assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.45, ALogP 4.99, HBA 5, HBD 3, PSA 80.47, QED 0.37
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cccn4nccc34)C2)n1
InChIKey: XRGRGMAUGQQBKO-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 611.59, ALogP 4.76, HBA 10, HBD 1, PSA 115.24, QED 0.28