lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: ABZXRAQIVBXXPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by FRET assay
Measurement: IC50 = 3051 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.64, ALogP 4.76, HBA 6, HBD 1, PSA 62.75, QED 0.38
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 incubated for 30 mins by fluorimetry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC#N)CC4)cc3OC)c12
InChIKey: GHQQVSCOBBANBJ-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.62, ALogP 2.53, HBA 11, HBD 3, PSA 151.03, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCC1
InChIKey: YODZFSMGOHOZRM-DZGUVLCISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 5323 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.56, ALogP 4.04, HBA 6, HBD 1, PSA 66.82, QED 0.7
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1192.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: CQQFCBITQKNHPX-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using nootkatone as substrate preincubated for 5 mins followed by NADPH addition measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 547.66, ALogP 3.19, HBA 11, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3608 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UBPOBEKAVPQZHZ-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)c(F)c1
InChIKey: AWLCTQDMWMZSKS-UGQIIZBGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)OC)c(OC)c2)cn1
InChIKey: BYKVUESQXQHBEP-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.44, ALogP 3.71, HBA 8, HBD 0, PSA 80.4, QED 0.45
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: RAQBQAXSLHDSKW-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: LTCAMZPTBRHGIT-YHUYYLMFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.51, ALogP 0.89, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): O=C1NC(NC2Cc3ccccc3C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CRVHQVJVMWGKAV-IDUWFGFVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.88, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3Cl)nc2N)cc1
InChIKey: BPVZRJLWWCCMKG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.27, HBA 7, HBD 4, PSA 140.95, QED 0.32
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: NOSXOCMQQISHPL-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins in presence of quinpirole by BRET analysis
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.43, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(N)n12
InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS1 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 204.26, ALogP 1.83, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Antagonist activity at rat EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 incubated for 30 mins by fluorimetry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC#N)CC4)cc3OC)c12
InChIKey: GHQQVSCOBBANBJ-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.62, ALogP 2.53, HBA 11, HBD 3, PSA 151.03, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCC1
InChIKey: YODZFSMGOHOZRM-DZGUVLCISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 8703 nM (pChEMBL 5.059999942779541)
Descriptors: MW 412.56, ALogP 4.04, HBA 6, HBD 1, PSA 66.82, QED 0.7
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1192.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: CQQFCBITQKNHPX-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in CHO cells by patch-clamp method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 547.66, ALogP 3.19, HBA 11, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UBPOBEKAVPQZHZ-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)c(F)c1
InChIKey: AWLCTQDMWMZSKS-UGQIIZBGSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant full-length human HDAC10 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: RAQBQAXSLHDSKW-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: LTCAMZPTBRHGIT-YHUYYLMFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.51, ALogP 0.89, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): O=C1NC(NC2Cc3ccccc3C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CRVHQVJVMWGKAV-IDUWFGFVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.88, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3Cl)nc2N)cc1
InChIKey: BPVZRJLWWCCMKG-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.91, ALogP 3.27, HBA 7, HBD 4, PSA 140.95, QED 0.32
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: NOSXOCMQQISHPL-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins in presence of quinpirole by BRET analysis
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.43, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(N)n12
InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP4 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.26, ALogP 1.83, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells measured for 30 mins by schild plot analysis
Measurement: Kd = 0.863 nM (pChEMBL 9.0600004196167)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1468 nM (pChEMBL 5.829999923706055)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 incubated for 30 mins by fluorimetry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4318 nM (pChEMBL 5.369999885559082)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1192.39
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5997 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UBPOBEKAVPQZHZ-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)c(F)c1
InChIKey: AWLCTQDMWMZSKS-UGQIIZBGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: RAQBQAXSLHDSKW-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: LTCAMZPTBRHGIT-YHUYYLMFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human Cathepsin L2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.51, ALogP 0.89, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): O=C1NC(NC2Cc3ccccc3C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CRVHQVJVMWGKAV-IDUWFGFVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.88, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: NOSXOCMQQISHPL-IYARVYRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from D1 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.43, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(N)n12
InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP3 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 204.26, ALogP 1.83, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of PGE2 induced intracellular calcium flux preincubated for 20 mins followed by PGE2 stimulation and measured immediately by microplate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6483 nM (pChEMBL 5.190000057220459)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 30 mins by fluorimetry analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4259 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1192.39
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7056 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NCc2ccccc2C(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OYDWEMSWMQKSLK-CHHVJCJISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6918 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.4, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): C[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: DGSCWEKDRWDCOB-DZZSIBQASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): O=C1NC(NC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UBPOBEKAVPQZHZ-QPEQYQDCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: RAQBQAXSLHDSKW-DHDCSXOGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3019 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: LTCAMZPTBRHGIT-YHUYYLMFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.51, ALogP 0.89, HBA 6, HBD 3, PSA 125.04, QED 0.42