lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: RWKDELNCCMATRB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) incubated for 60 mins followed by 10 mins incubation in dark at room temperature by FLIPR method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCc3ccc(CCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HBTYNJANUCODBD-LJJXTENRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3 receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 30 mins in presence of forskolin by LANCE cAMP assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 863.92, ALogP 6.29, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: RBWMYPKAPIYTJQ-VMBFOHBNSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.5, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: VYIXDWVMGJFRGR-GIDUJCDVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Ac-FR-AFC as fluorescent substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescent microplate reader analysis
Measurement: IC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 305.31, ALogP 1.52, HBA 5, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at mGlu5 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 4.16, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Cl
InChIKey: WTXAWYQFJIVQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human wild type partial length DDR1(R565 to V876 residue) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) assessed as equilibrium inhibition constant (Ki,1) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CCCCN(CCCC)c1ccc2cc(/C=C/c3c[n+](C)cc4ccccc34)ccc2c1.[I-]
InChIKey: XCNOOROLGCVDKV-GVYCEHEKSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) oligomer
Measurement: Kd = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 423.62, ALogP 7.39, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CA200645 from NLuc human A3 receptor expressed in HEK293 cells assessed as inhibition constant by NanoBRET binding assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DZOXHHUQYQUKJB-KHKKPXNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2055.4
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BACWTDCVYNWWBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.48, ALogP 2.92, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MMZYGJCCLIZGBV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.58, ALogP 3.09, HBA 6, HBD 3, PSA 89.18, QED 0.33
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Activity Assay: JAK3 (h) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 500 μM GGEEEEYFELVKKKK, 10 mM magnesium acetate and [γ-33P]-ATP (activity and concentration were formulated as needed). Mg/ATP mixture was added to initiate the reaction. After incubating at room temperature for 40 minutes, the reaction mixture was added with 0.5% phosphoric acid to stop the reaction. Then 10 μL the reaction solution was spotted on a P30 filter pad and washed with 0.425% phosphoric acid three times and methanol once over 4 minutes, dried, and counted scintillation
Measurement: IC50 = 5518 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(F)cc1F
InChIKey: LBBWYBIVLDSOSM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Determination of the % Inhibition for FXIIa: Factor XIIa inhibitory activity in vitro was determined using standard published methods (see e.g. Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Baeriswyl et al., ACS Chem. Biol., 2015, 10 (8) 1861; Bouckaert et al., European Journal of Medicinal Chemistry 110 (2016) 181). Human Factor XIIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.49, ALogP 2.89, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGSMZHDDHVZCIH-IADDZVCRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: LLDRFBQDVJOILS-BGCLTTEDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 594.41, ALogP 1.13, HBA 10, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): Cc1c(Cl)ccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: FAPDUCVZVLCCQM-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 371.63
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: LATPLYQWHGFDBR-SAPNQHFASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S assessed as inhibition constant
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.59, ALogP 4.1, HBA 4, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): CN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIKey: XALMTZHXZDHUQF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using DNA 16/19 as substrate at 1 nM of enzyme concentration
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 339.39, ALogP 3.85, HBA 3, HBD 0, PSA 21.06, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccccc2CSCC[C@H](C(N)=O)NC1=O
InChIKey: GZRKTERPLFQBDK-QVKFSNMJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1347.68
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QTEIEFCDHKXATA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.56, ALogP 3.61, HBA 10, HBD 2, PSA 127.82, QED 0.35
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIKey: DUDRNIOSRBCEFQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human recombinant HDAC8 incubated for 30 to 60 mins by HDAC-Glo I/II assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.37, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IVQYTNHIHIIOCN-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 444.62, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Fc1cc(COC2CCN(Cc3cn4ccccc4n3)CC2)ccc1Cl
InChIKey: DEGAULWTOQJMMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 373.86, ALogP 4.31, HBA 4, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: YJNKDMJBFHJGJJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B using Z-Leu-Arg-AMC as substrate pretreated for 60 mins followed by substrate addition and incubated for 30 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LSHR (unknown origin) by arrestin technology based assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCCN(C)C)CC3)nc12
InChIKey: IRQIUGGXEPXXJY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.57, ALogP 2.5, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: NGLIKRYKHLMUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 463.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 580.52, ALogP 6.49, HBA 9, HBD 2, PSA 87.67, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: PWVWGAOSSSTXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.87, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: IWZBRDQHSFANGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 261.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.59, ALogP 3.46, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): COc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)C2)N2CCN=C12
InChIKey: JRYSTMMUZUGAAW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using Boc-Lys(trifluoroacetyl)-AMC as fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.64, ALogP 3.7, HBA 7, HBD 2, PSA 103.5, QED 0.45
Compound (SMILES): Nc1nnc(-c2ccccc2)cc1-c1ccccc1
InChIKey: GKXZFBBRPQIVHB-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human PBRM1 bromodomain 2 (S178 to E291 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1C(F)F
InChIKey: QHPJIUARPKBLQQ-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: DYHKEGKDOOZETF-UVTDQMKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.34, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: HAXNHVLKQBGHQG-UHFFFAOYSA-N
Target: CXXC-type zinc finger protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2H0
Assay: Inhibition of GST-tagged human IDAX (130 to 181 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.31, ALogP 1.82, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]c2=O)c1
InChIKey: RSHXPFXZJNUHBB-LICLKQGHSA-N
Target: Group XIIA secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZM1
Assay: Inhibition of human PLA2G12A
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.31, ALogP 2.38, HBA 5, HBD 2, PSA 79.37, QED 0.57
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): CCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: QASVOZNRTMBUBO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.41, ALogP 2.63, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1
InChIKey: MCXDFOKNYPFMIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4T (unknown origin)
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: AOCQTKJNMPPTJU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: LWGDXGIKDSEBGF-JDGBCZCZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate preincubated for 2 hrs with protein followed by substrate addition measured after 2 hrs by DELFIA assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 615.71, ALogP 0.56, HBA 8, HBD 5, PSA 183.24, QED 0.23
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
InChIKey: VSADFXZBXNTHOQ-IYARVYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in assay buffer (50 mM HEPES pH 7.3, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20, 2 mM DTT) are dispensed into columns 1-23, than 5 μL of ATP and ULight-poly-GT substrate (PerkinElmer; TRF0100-M) mix in assay buffer is added to all wells (final assay concentration of the ULight-poly-GT substrate 200 nM). Each of the different EGFR enzyme form assays is available at high ATP levels (final assay concentration 100 μM). After 90 minutes incubation at room temperature 5 μL EDTA (final assay concentration 50 mM) and LANCE Eu-anti-P-Tyr (PT66) antibody (PerkinElmer, AD0069) (final assay concentration 6 nM) mix are added to stop the reaction and start the binding of the antibody. After additional 60 minutes incubation at room temperature the signal is measured in a PerkinElmer Envision HTS Multilabel Reader using the TR-FRET LANCE Ultra specs of PerkinElmer (used wavelengths: excitation 320 nm, emission 1 665 nm, emission 2 615 nm). Each plate contains 16 wells of a negative control (diluted DMSO instead of test compound; w EGFR enzyme form; column 23) and 16 wells of a positive control (diluted DMSO instead of test compound; w/o EGFR enzyme form; column 24). Negative and positive control values are used for normalization and IC50 values are calculated and analysed using a 4 parametric logistic model.
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.49, ALogP 2.98, HBA 6, HBD 2, PSA 101.09, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-Glu-TEV-tagged MET (unknown origin) (1050 to 1360 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: RWKDELNCCMATRB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor (unknown origin) incubated for 60 mins followed by 10 mins incubation in dark at room temperature by FLIPR method
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UTCVPVMMHVQGPZ-SFHVURJKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.47, ALogP 4.15, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 4.16, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Cl
InChIKey: WTXAWYQFJIVQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human wild type partial length DDR2 (V555 to E855 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 312.7 nM (pChEMBL 6.5)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) assessed as equilibrium inhibition constant (Ki,1) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to NLuc human A3 receptor expressed in HEK293 cells assessed as dissociation constant by NanoBRET assay
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DZOXHHUQYQUKJB-KHKKPXNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2055.4
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MMZYGJCCLIZGBV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.58, ALogP 3.09, HBA 6, HBD 3, PSA 89.18, QED 0.33
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-KGLIPLIRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: TYK2 (h) was incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 μM GGMEDIYFEFMGGKKK, 10 mM magnesium acetate and [γ-33P]-ATP (activity and concentration were formulated as needed). Mg/ATP mixture was added to initiate the reaction. After incubating at room temperature for 40 minutes, the reaction mixture was added with 0.5% phosphoric acid to stop the reaction. Then 10 μL reaction was spotted on a P30 filter pad and washed with 0.425% phosphoric acid three times and methanol once over 4 minutes, dried, and counted scintillation.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGSMZHDDHVZCIH-IADDZVCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIKey: XALMTZHXZDHUQF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using DNA 16/19 as substrate at 0.5 nM of enzyme concentration
Measurement: IC50 = 8.479 nM (pChEMBL 8.069999694824219)
Descriptors: MW 339.39, ALogP 3.85, HBA 3, HBD 0, PSA 21.06, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccccc2CSCC[C@H](C(N)=O)NC1=O
InChIKey: GZRKTERPLFQBDK-QVKFSNMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1347.68
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIKey: DUDRNIOSRBCEFQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of full length human recombinant HDAC10 incubated for 30 to 60 mins by HDAC-Glo I/II assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.37, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IVQYTNHIHIIOCN-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.62, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: YJNKDMJBFHJGJJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using MCA-Arg-Pro-Lys-Pro-Val-Glu-NVAL-Trp-Arg-Lys-(DNP)-NH2 as substrate pretreated for 60 mins followed by substrate addition and incubated for 30 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: NGLIKRYKHLMUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 580.52, ALogP 6.49, HBA 9, HBD 2, PSA 87.67, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: IWZBRDQHSFANGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 216.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 495.59, ALogP 3.46, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: DYHKEGKDOOZETF-UVTDQMKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.34, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: HAXNHVLKQBGHQG-UHFFFAOYSA-N
Target: F-box/LRR-repeat protein 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCT2
Assay: Inhibition of GST-tagged human FBXL19 (31 to 86 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 259.31, ALogP 1.82, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): CCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: QASVOZNRTMBUBO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.41, ALogP 2.63, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1
InChIKey: MCXDFOKNYPFMIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4M (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: AOCQTKJNMPPTJU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35