lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1
InChIKey: KSCRUFOXYUEEEN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.46, ALogP 4.78, HBA 4, HBD 3, PSA 86.88, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(N3CCOC[C@@H]3C)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: HKGDENCCLQSETC-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.65, ALogP 4.6, HBA 9, HBD 2, PSA 115.27, QED 0.21
Compound (SMILES): NC(=O)NCCc1c[nH]c2ccc(F)cc12
InChIKey: ZBECCCOWIVLWDK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 221.24, ALogP 1.52, HBA 1, HBD 3, PSA 70.91, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIKey: KGLBHYARBCFMOQ-MOSHPQCFSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.96, ALogP 4.27, HBA 3, HBD 4, PSA 103.09, QED 0.3
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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C1=O
InChIKey: YVHWYCKBKQBQLH-PTUWZUOOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1110.33
Compound (SMILES): NC(CCNS(=O)(=O)c1ccc(Cl)cc1Cl)COc1cccc(F)c1
InChIKey: OZQNAKYBDQRYRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.29, ALogP 3.21, HBA 4, HBD 2, PSA 81.42, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCN4CCCC4)c3c2)cc1
InChIKey: PTOORSYQECOFPO-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human Top1 expressed in baculovirus infected sf9 insect cells using supercoiled pBS (SK+) DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.86, HBA 7, HBD 1, PSA 76.31, QED 0.4
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C5(C(=O)O)CC5)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: TUCICRNIPQLMDF-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.59, ALogP 6.08, HBA 3, HBD 2, PSA 86.29, QED 0.34
Compound (SMILES): COc1ccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)CCOC3)cc1OC
InChIKey: GKGOLDXTSDTDQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 450.58, ALogP 4.6, HBA 7, HBD 2, PSA 78.05, QED 0.51
Compound (SMILES): Cc1nnc(NC(=O)/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)s1
InChIKey: OTQXRVDCNDXEFN-RUDMXATFSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 331.31, ALogP 2.01, HBA 8, HBD 2, PSA 142.04, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCN1CCCC1
InChIKey: WABZCKCXZGRTFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 650.69, ALogP 7.22, HBA 9, HBD 2, PSA 114.49, QED 0.14
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1)c1cc(F)ccc1F
InChIKey: KDQLYPXJALLMPO-YPMHNXCESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.41, ALogP 2.78, HBA 6, HBD 3, PSA 94.79, QED 0.62
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3ccc(Cl)cc3)nn(-c3ccccc3F)c2O1
InChIKey: WQDXBPRPNLMJHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.93, ALogP 2.92, HBA 7, HBD 1, PSA 84.66, QED 0.54
Compound (SMILES): COc1cccc2cc[n+](-c3cccc(C)c3)cc12.[Br-]
InChIKey: YLSWOGYMOLHYJR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.32, ALogP 3.43, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1cccs1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: KGZJTWXEOYFPRZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.7, ALogP 5.06, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O
InChIKey: HNIYZPOKRGNVEA-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 464.43, ALogP 3.45, HBA 6, HBD 5, PSA 169.43, QED 0.42
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccc(Cl)cc2)n1
InChIKey: BRWOBBQGPLPNCO-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.77, ALogP 3.02, HBA 6, HBD 0, PSA 82.49, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N\c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NAQQZPQMAFYASR-WAPUXUJFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.96, ALogP 7.09, HBA 5, HBD 2, PSA 91.12, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: SBDXQNJXPIKHRC-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): C#CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: LBFBGDRIHBSNMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.46, ALogP 2.67, HBA 4, HBD 2, PSA 90.98, QED 0.77
Compound (SMILES): CC(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1
InChIKey: JXRUHXJZDCWLDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 480.49, ALogP 6.05, HBA 3, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): O=S(=O)(/C=C/c1ccccn1)c1ccccc1Cl
InChIKey: ZRUUMCMWZWAWFN-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCC(F)CC3)co2)ccn1
InChIKey: RCRXLMTZSKNLAP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.53, ALogP 3.61, HBA 10, HBD 1, PSA 122.65, QED 0.43
Compound (SMILES): O=C(NCC1CC1)c1cnc(-n2cccn2)nc1O
InChIKey: LZNVDKNZDDDDSU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 259.27, ALogP 0.51, HBA 6, HBD 2, PSA 92.93, QED 0.83
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(Cl)c3)c2)c1
InChIKey: VJDYAXMLFVKKSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 574.11, ALogP 6.25, HBA 6, HBD 3, PSA 109, QED 0.16
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1
InChIKey: FNDFHLRFCSGTND-UVHMKAGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 487.55, ALogP 3.39, HBA 8, HBD 4, PSA 147.11, QED 0.24
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccccc4Cl)cc23)c1F
InChIKey: JQDWXDSXHVBKJU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2Cl)nc2[nH]ccc12
InChIKey: PKPHXFLUJZRNMC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.9, ALogP 3.14, HBA 6, HBD 2, PSA 86.38, QED 0.67
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(F)(CO)CC3)nc12
InChIKey: JQBOBZKXJWNDHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.5, ALogP 2.47, HBA 7, HBD 2, PSA 87.16, QED 0.78
Compound (SMILES): CN1CCN(c2nc3nc(C#N)c(Cl)cc3n3cnnc23)CC1
InChIKey: YYKWNLJXOJLGIA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.77, ALogP 0.95, HBA 8, HBD 0, PSA 86.24, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)nc(Cl)nc32)cc1
InChIKey: LFEQBIJHPHTVBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.37, ALogP 5.9, HBA 7, HBD 3, PSA 110.75, QED 0.19
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIKey: ZVOLFGIXMOYVJB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 466.51, ALogP 4.08, HBA 5, HBD 5, PSA 123.32, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: ANMZEZKJQSQISY-SIQFBCDDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 5711.7
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(NCCN)nn23)c(C(F)F)n1
InChIKey: GTHXQSZWUJSNAK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 350.33, ALogP 1.02, HBA 8, HBD 3, PSA 115.16, QED 0.61
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCOCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
InChIKey: STLDIMLVSAZDSP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 804.81, ALogP 1.4, HBA 15, HBD 3, PSA 227.34, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)c1ccco1
InChIKey: XZKLNBWLQWLVJI-JBACZVJFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 45610 nM (pChEMBL 4.340000152587891)
Descriptors: MW 499.61, ALogP 3.63, HBA 6, HBD 3, PSA 126.74, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccc(F)cc1
InChIKey: NPNLVAWZSRLJEO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.42, ALogP 3.24, HBA 8, HBD 3, PSA 135.12, QED 0.45
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CN)CC4)nc32)cc1
InChIKey: OKLYDRRAIHGZPF-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.43, ALogP 2.15, HBA 8, HBD 2, PSA 103.77, QED 0.72
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1cccc(F)c1
InChIKey: WGXCLNPOFOSSTJ-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.36, ALogP 0.64, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cnccc5C)c4c3)c2c1
InChIKey: BWNRVFIWRSOYEO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 411.44, ALogP 4.65, HBA 4, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(Cc4cccnc4)=N\S(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: OEFQWRPXELFUKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 52.72 nM (pChEMBL 7.28000020980835)
Descriptors: MW 604.64, ALogP 6.3, HBA 7, HBD 1, PSA 112, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: JQOZXZBTNUFTSN-IJXJCFDCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1125.38
Compound (SMILES): Nc1nc2nc(C(=O)N[C@H](C(=O)O)c3ccccc3)cnc2c(=O)[nH]1
InChIKey: CKTFFRDVMHUKQB-VIFPVBQESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 340.3, ALogP -0.15, HBA 7, HBD 4, PSA 163.95, QED 0.51
Compound (SMILES): COc1ccc2c(-c3ccnc4[nH]ccc34)cnn2n1
InChIKey: SKWBROMFZCGGTH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.28, ALogP 2.28, HBA 5, HBD 1, PSA 68.1, QED 0.6
Compound (SMILES): CCCCCn1c(-c2ccc(OC)cc2)nc2c(N)ccnc21
InChIKey: LBQUQRYGSSTDCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 41520 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.4, ALogP 3.88, HBA 5, HBD 1, PSA 65.96, QED 0.7
Compound (SMILES): COCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
InChIKey: VOYCYVBAEZADNE-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 3.41, HBA 5, HBD 2, PSA 81.07, QED 0.71
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C#CC3(O)CCCC3)cn2)cn1
InChIKey: OGFJKRMWBHUEJX-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.49, ALogP 1.54, HBA 9, HBD 4, PSA 128.01, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC
InChIKey: JNVFXHPBQWRIIV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.41, ALogP 3.78, HBA 3, HBD 2, PSA 66.59, QED 0.75
Compound (SMILES): N#Cc1ccc(OC(F)F)c(-c2n[nH]cc2NC(=O)c2cnn3cccnc23)c1
InChIKey: GZCSSRXCIFQRTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.33, ALogP 2.84, HBA 7, HBD 2, PSA 120.99, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(C)(C)C)c2)CC1.Cl
InChIKey: XUJYAEADYYOKAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.6, ALogP 4.92, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C(Cn1c2ccccc2c2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: SSVGKJMXIUFZLX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.54, ALogP 6.71, HBA 4, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1cnc(-c2ccccc2OC)nc1
InChIKey: LRTBXTLEOHQWHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.45, ALogP 4.55, HBA 7, HBD 0, PSA 83.43, QED 0.43
Compound (SMILES): C#CCNC(=O)c1noc(C)c1[N+](=O)[O-]
InChIKey: CDKAWFTZOAVFMM-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 209.16, ALogP 0.25, HBA 5, HBD 1, PSA 98.27, QED 0.44
Compound (SMILES): CC(C)(C)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: IQNXCDVEMXHNDX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 610.71, ALogP 5.56, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](Nc2ncc3ccccc3n2)C1
InChIKey: SIGKFKBFXQQJJH-AQDCRGGLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.02, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC(CCn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: JDULGKSLWVOXCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.57, ALogP 5.29, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCCNc1ccc(Cl)c(Cl)c1
InChIKey: FYPDXRLADDZBNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 359.26, ALogP 2.41, HBA 7, HBD 3, PSA 101.26, QED 0.68
Compound (SMILES): Cc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: MUHAFFSXFYIHJM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.94, ALogP 5.83, HBA 4, HBD 1, PSA 64.35, QED 0.41
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccc(Cl)cc2c1C1CC1
InChIKey: JROMLJWGZZEFRO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.29, ALogP 5.04, HBA 6, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C#N
InChIKey: BPWOAWXCTUHHRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 507.62, ALogP 4.22, HBA 11, HBD 2, PSA 115.64, QED 0.43
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2C)c1C#N
InChIKey: KNRUZKZKCQJDGX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.47, ALogP 4.14, HBA 7, HBD 2, PSA 109.1, QED 0.51
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIKey: OIAZRITXWWPTNH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.26, ALogP 2.98, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc([N+](=O)[O-])c3n2C)cc1
InChIKey: GVPIOZIRJPDROX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.53, ALogP 3.97, HBA 9, HBD 2, PSA 141.8, QED 0.27
Compound (SMILES): COc1cccc(-[n+]2ccc3cccc(OC)c3c2)c1.[Br-]
InChIKey: XHHFADWRVNPSIM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 266.32, ALogP 3.13, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): C=CC(=O)NC1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: NRWPQFSVXRQUHO-QRWMCTBCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP 3.95, HBA 7, HBD 3, PSA 127.92, QED 0.37
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: AIYDXOYEOAYSGJ-MJGBDJQUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.07, ALogP 5.28, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Nc1nc(NCc2ccc(F)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIKey: NOKOHDOJPYTOED-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.34, ALogP 1.93, HBA 9, HBD 4, PSA 134.48, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(C)cc2)ccc1O
InChIKey: OBBDCFYBDUXCCK-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 2.48, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: BCHYGDBEGKZQHD-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 747.94, ALogP 7.59, HBA 8, HBD 4, PSA 138.04, QED 0.05
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(N)=O)C1
InChIKey: FSFFJPSVZZOESD-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.58, ALogP 4.12, HBA 4, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C)C(=O)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1
InChIKey: KBABELWDNBHMMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using C-terminus recombinant MBS (654-880 residues) as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.48, ALogP 2.61, HBA 7, HBD 1, PSA 93.65, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@H]2CCCCN2)c1
InChIKey: DKSXRMBAFYCRPH-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.62, ALogP 4.34, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): COc1cc(C(=O)NO)ccc1CS(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: VATYUVCUOGMVQR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.47, ALogP 1.92, HBA 7, HBD 3, PSA 126.73, QED 0.4
Compound (SMILES): C#CCN(C)CCCCCCOc1ccc(C=O)c(OC)c1
InChIKey: OEACVEOZHSXCTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 551.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.4, ALogP 3.01, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): N#Cc1ccc(N)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: NYUOCDCBQKPSBW-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 429.33, ALogP 2.52, HBA 6, HBD 3, PSA 131.23, QED 0.55
Compound (SMILES): COc1cc(CNCCS(C)(=O)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: FNUNYGJGIQGHMS-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 495.61, ALogP 2.91, HBA 8, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccc(Br)c1
InChIKey: OHWNXVSNNDFJPX-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 571.5, ALogP 7.43, HBA 4, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: ODNPDSSKDFKAFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.55, ALogP 2.93, HBA 7, HBD 3, PSA 164.97, QED 0.29
Compound (SMILES): COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: NEFUPOHGTIRRNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 499.55, ALogP 3.48, HBA 12, HBD 2, PSA 134.99, QED 0.27
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc([C@@H]5C[C@H](O)CN5C)cn4)n3)cc12
InChIKey: NCECFLWGHBWDSM-IRXDYDNUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 447.5, ALogP 1.46, HBA 10, HBD 3, PSA 125.5, QED 0.42
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C5CC5)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: LRINILBKXCVIMV-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.54, ALogP 4.7, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): CC(C)(O)CCc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: ZSXNAVZVCNPEOT-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 447.51, ALogP 4.51, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc(C(=O)NS(=O)(=O)C(F)(F)F)ccc21
InChIKey: FVRUTWBNHMXUKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 533.48, ALogP 4.06, HBA 8, HBD 1, PSA 116.59, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: OQFMQCXGUUIUAO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.3, ALogP 2.02, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PKQRJPBKUMUYJS-RDUCGPRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1205.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2Cc1ccncc1
InChIKey: ADPBSLWBQNSPIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 437.46, ALogP 5.07, HBA 5, HBD 2, PSA 96.45, QED 0.46
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2cn[nH]c2n1
InChIKey: AONSOYYORLURGB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Binding affinity to SMYD2 (unknown origin) by ITC assay
Measurement: Kd = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 363.47, ALogP 3.15, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccc(Cl)cc2)c1=O
InChIKey: DPXYBQAANIIJAL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 550.93, ALogP 3.51, HBA 9, HBD 2, PSA 137.21, QED 0.36
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: VBFBTODZEVJUIC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.78, ALogP 4.56, HBA 5, HBD 2, PSA 84.21, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: GWRDYNFOVJSTIH-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 401.47, ALogP 3.47, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: LBNIJKOXMXWIPU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 464.59, ALogP 4.77, HBA 4, HBD 1, PSA 83.55, QED 0.49
Compound (SMILES): C[C@H](O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: XFWSWDNJVYYRPV-YQQAZPJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 585.56, ALogP 4.26, HBA 8, HBD 3, PSA 138.74, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12
InChIKey: RLAGCBZUUJMZAZ-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 4.31, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(C4CC4)nn3)cc2)no1
InChIKey: DQVUVFOSWOQSQD-NTISSMGPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 378.44, ALogP 2.28, HBA 7, HBD 2, PSA 122.74, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RVCSCEOSBSHHOJ-UXBLZVDNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 603.53, ALogP 4.56, HBA 7, HBD 3, PSA 119.14, QED 0.25