lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc([C@H]4C[C@H](N)C4)cc1n3n2
InChIKey: XTQFQCDOONDMIK-ZJBJCVSYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 521.6, ALogP 2.39, HBA 8, HBD 2, PSA 118.09, QED 0.5
Compound (SMILES): COc1cc(/C=C\C(=O)NCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: CHEMZHJQHCVLFI-NTLHZVPKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human neonatal foreskin epidermal melanocyte cells using L-DOPA as substrate preincubated for 24 hrs followed by cell lysis and subsequent substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCN(C)CC3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WEISLNWYRZKOPZ-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.48, ALogP 2.02, HBA 8, HBD 1, PSA 84.11, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1
InChIKey: FLKPIAODISVZGF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.97, ALogP 4.92, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ccccc23)nc1N
InChIKey: KJLKWHNXLDTHEC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.44, ALogP 2.89, HBA 8, HBD 2, PSA 124.66, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PMTPMFTWAOEEMT-NWIFSNKWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1693.98
Compound (SMILES): CC(O)c1nccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: QIIIEMMVXDXMRE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 278.36, ALogP 3.65, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIKey: NXMFAVPOECDWOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.38, ALogP 3.77, HBA 2, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1
InChIKey: ASQXYGAONBBSHT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (5 to 129 residues) (unknown origin) expressed in Escherichia coli using 5-TAMRA-RSEIISTAPSSWVVPGP as substrate incubated for 1 hrs by FP assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.21, ALogP 4.33, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): NC(=O)C(SCc1cccc(OC(F)(F)F)c1)C1CCCC1
InChIKey: QQSTVOSSUHJWIZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.38, ALogP 3.86, HBA 3, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3c2)c1
InChIKey: PMSPQAZNHBUHPJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.49, ALogP 5.64, HBA 6, HBD 3, PSA 108.31, QED 0.32
Compound (SMILES): CCC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NBRXCXNKEJKAEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.42, ALogP 3.52, HBA 4, HBD 1, PSA 82.16, QED 0.7
Compound (SMILES): CNc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2C)n1
InChIKey: GOYDFAOBDABZJT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 352.48, ALogP 3.31, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCN1C(=O)N(C)c3ccc(-c4c(C)noc4C)cc3C1c1ccccc1)C(=O)N2C
InChIKey: RYRUXDOABIPFCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 734.9, ALogP 10.02, HBA 6, HBD 0, PSA 99.16, QED 0.13
Compound (SMILES): COc1cc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)ccc1F
InChIKey: JMXASZODIJZRQH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.35, ALogP 2.98, HBA 5, HBD 1, PSA 72.8, QED 0.61
Compound (SMILES): Nc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: JMGCDJNFHYFXDK-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.37, ALogP 4.87, HBA 7, HBD 3, PSA 93.29, QED 0.53
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc23)c1
InChIKey: ACVKQWUWGFLNEG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.47, ALogP 3.86, HBA 9, HBD 3, PSA 186.57, QED 0.23
Compound (SMILES): CCOC(=O)[C@@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12
InChIKey: OOXYSQKNWMKEJL-UZKOGDIHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 570.5, ALogP 6.32, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)n1)c1cccc(Cl)c1
InChIKey: KPKXZXVJQVEWIN-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: YOEGXQQUPVDQEE-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 194.15, ALogP 1.84, HBA 4, HBD 0, PSA 86.28, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)NCc1c(COP(=O)(O)O)cnc(C)c1O.CCN(CC)CC
InChIKey: ONKUXJXFGMXHPC-CLSOAGJSSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 612.64, ALogP 5.11, HBA 8, HBD 7, PSA 198.9, QED 0.06
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: AMBNMDIPGZXRRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 657.66, ALogP 2.4, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3c2)c1CN1CCCCC1
InChIKey: KQQQNQDIZDSYPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.68, ALogP 5.11, HBA 6, HBD 1, PSA 83.36, QED 0.37
Compound (SMILES): CN1CCN(CCCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(F)cc5)cc4)C3=O)cc2)CC1
InChIKey: QAYIEWGYOKUNCC-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 575.71, ALogP 6.66, HBA 7, HBD 0, PSA 62.32, QED 0.19
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(C#N)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: VHIOAISORKWJGR-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.77, ALogP 2.04, HBA 6, HBD 1, PSA 92.19, QED 0.76
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@]2(O)C=CC3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
InChIKey: QUYFNPUUBHMZLA-RZHHNXQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.0435 nM (pChEMBL 10.359999656677246)
Descriptors: MW 459.59, ALogP 3.34, HBA 5, HBD 3, PSA 73.16, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C#CCNC(=N)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: FKNOBGFNZKGBPX-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD1 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.66, ALogP 3.71, HBA 8, HBD 3, PSA 131.27, QED 0.21
Compound (SMILES): COc1cccc(Nc2cc(C)cc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c2)c1
InChIKey: RVINJDVSOMUDNR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 468.58, ALogP 4.95, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Sc2cccc(C(F)(F)F)c2)ncn1
InChIKey: BBPOUZNYZFXGCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.48, ALogP 4.06, HBA 6, HBD 2, PSA 78.35, QED 0.54
Compound (SMILES): COc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccc(OC)cc2)cc1
InChIKey: QMPRVWKYCBWFIV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 497.98, ALogP 6.39, HBA 5, HBD 2, PSA 102.73, QED 0.18
Compound (SMILES): Cc1c(O)c(=O)ccn1CC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YEQZVKLQAJBOND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.51, ALogP 2.91, HBA 6, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)F)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: ZZZZEJJXQQRZBH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.43, ALogP 4.66, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): Oc1ccc(-c2cnc3cnc(-c4cnn(Cc5ccccc5)c4)cn23)cc1
InChIKey: QGNJUGZSDATIJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6619 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.41, ALogP 4.01, HBA 6, HBD 1, PSA 68.24, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O
InChIKey: YMOGXBPYIJZYPH-AQSKMFNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0596 nM (pChEMBL 10.220000267028809)
Descriptors: MW 4255.71
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C(F)(F)F)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: CIVKUZKVLQQAOQ-VQIWEWKSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.07079 nM (pChEMBL 10.149999618530273)
Descriptors: MW 655.68, ALogP 2.4, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCCCN(c1nc2c(-c3ccncc3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XWMGDHUONKIMQA-OAQYLSRUSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.62, ALogP 7.1, HBA 7, HBD 1, PSA 96.62, QED 0.22
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: QNYJSVCXTQGJEE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.45, ALogP 2.65, HBA 6, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)n1ccc2c(N(C)C)cccc21
InChIKey: PUBVZSRMKJHEFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.39, ALogP 2.69, HBA 4, HBD 0, PSA 42.31, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccccc2)c2cc3ccccc3oc2=O)cc1
InChIKey: MMFBLISAUYZPOV-XTCLZLMSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 4.39, HBA 6, HBD 1, PSA 88.74, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C#N)cn2)cn1
InChIKey: KMHIWCNISWJNOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.36, ALogP 0.76, HBA 9, HBD 3, PSA 131.57, QED 0.72
Compound (SMILES): O=C(NCc1ncc(F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XSFHBHORXUZSAV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 622.12, ALogP 4.38, HBA 6, HBD 1, PSA 113.51, QED 0.44
Compound (SMILES): CNC(=O)CN(Cc1cccc(OC(F)F)c1)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: RQGVADQXCLUECW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 1.64, HBA 5, HBD 2, PSA 107.63, QED 0.66
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3ccc(F)cc3)cccc21
InChIKey: RIOIFHOOMUWLCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 432.38, ALogP 4.24, HBA 5, HBD 2, PSA 76.77, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)CC1
InChIKey: GUQCSKQYSTXJIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.11, ALogP 3.41, HBA 8, HBD 2, PSA 114.2, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCNCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ICVUNUDYSWBJLM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 637.73, ALogP 4.51, HBA 8, HBD 3, PSA 140.2, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2cc(OC(F)(F)F)cnc2N2CCCC(F)(F)CC2)ccn1
InChIKey: HSWWXBFOMGQCFB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 495.43, ALogP 2.9, HBA 7, HBD 2, PSA 127.51, QED 0.61
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2cncnc2)C=C1C
InChIKey: DCHMEPRMQDZOGD-BQFCYCMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of 5-(3-((1r,4r)-4-((5S,8S,11S,14S,17S,20S,29S)-11-((1H-imidazol-4-yl)methyl)-1,33-diamino-5-carbamoyl-17-(4-(4-(4-((4-(dimethylamino)phenyl)diazenyl)phenyl)butanamido)butyl)-8,14-bis(3-guanidinopropyl)-20-methyl-7,10,13,16,19,22,25,28-octaoxo-6,9,12,15,18,21,24,27-octaazatritriacontan-29-ylcarbamoyl)cyclohexyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to SIRT2 (unknown origin) measured after 2 hrs in presence of NAD+ by fluorometric method
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 359.47, ALogP 3.01, HBA 5, HBD 1, PSA 81.18, QED 0.6
Compound (SMILES): COc1cc(OCc2ccnc(N)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: KTNPMQFOVMMEPF-HUUCEWRRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.5, ALogP 3.58, HBA 8, HBD 3, PSA 102.52, QED 0.58
Compound (SMILES): Cc1cc(NC2=NC(=O)/C(=C\c3c4ccccc4cc4ccccc34)S2)no1
InChIKey: BEJMCFWWVSSWOF-XDHOZWIPSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of Topoisomerase II beta (unknown origin) relative to control
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.45, ALogP 5.37, HBA 5, HBD 1, PSA 67.49, QED 0.37
Compound (SMILES): Cn1c(C(=O)O)cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIKey: SDFAOOCKOLVZAL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.73, ALogP 4.55, HBA 3, HBD 2, PSA 54.26, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3c2cnn3C)cc1C
InChIKey: HLENWFLYLKSSPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.45, ALogP 4.72, HBA 5, HBD 2, PSA 76.77, QED 0.48
Compound (SMILES): C#Cc1nc(Nc2cccc(C(C)(C)C(N)=O)c2)nc2[nH]cnc12
InChIKey: PZNXMENHIQZSNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.36, ALogP 1.84, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1F)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1
InChIKey: HZNMBIXVTRMYDZ-SPLOXXLWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.41, ALogP 4.53, HBA 2, HBD 1, PSA 63.4, QED 0.6
Compound (SMILES): C[C@@H](CN1CCOCC12COC2)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: PVEVLOWROJAGCU-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.69, ALogP 4.07, HBA 9, HBD 0, PSA 73.61, QED 0.35
Compound (SMILES): COc1ccc(SSc2nccs2)cc1
InChIKey: XYPMCQOHIOJGKW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.39, ALogP 3.95, HBA 5, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)n1
InChIKey: IGUBJYAQDABPJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.54, ALogP 4.13, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(C(F)(F)F)cn3)CC1)c(=O)n2C
InChIKey: GADYMGJDEMGYOZ-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 588.64, ALogP 0.87, HBA 12, HBD 1, PSA 123.34, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: HDBOEUSOIAHISU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 456.5, ALogP 4.85, HBA 5, HBD 3, PSA 105.34, QED 0.37
Compound (SMILES): COC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCc1cc(N(C)C)ccn1
InChIKey: YTMIPMRQFGIODS-GDLZYMKVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 511.69, ALogP 5.5, HBA 6, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): O=C1N=C(NCCc2ccc(O)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: RJFLSSJABOHAEQ-MOSHPQCFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 424.91, ALogP 5.11, HBA 5, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIKey: JBGYKRAZYDNCNV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET (AKT1, 10 uM ATP)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 383.46, ALogP 3.5, HBA 5, HBD 2, PSA 99.3, QED 0.56
Compound (SMILES): FC(F)c1ccc(COc2ccc(NCc3ccc(N4CCN(C5COC5)CC4)cc3)nn2)cn1
InChIKey: UIDSFTASNOQJJY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal His6-tagged ATX expressed in baculovirus infected Sf21 insect cells using LPC as substrate incubated for 2 hrs by rapidFire based MS/MS analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 482.54, ALogP 3.52, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccco1
InChIKey: DVMCRBPTCKGCAX-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.66, ALogP 4.01, HBA 11, HBD 2, PSA 126.47, QED 0.33
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIKey: BZKHQYHQHLKJNX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (30 to 390 residues) expressed in Escherichia coli using dihydroorotate as substrate and CoQ10 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.396 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.49, ALogP 3.42, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): O=C(Nc1cncnc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: VAYBREBDFXCUMA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.37, ALogP 1.9, HBA 7, HBD 2, PSA 105.16, QED 0.74
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)cccc21
InChIKey: RIGIZFVPKATKQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.49, ALogP 4.52, HBA 5, HBD 2, PSA 76.77, QED 0.51
Compound (SMILES): O=c1cc(CO)oc(CNc2ccccc2)c1O
InChIKey: AVVQTBMUYMKXNG-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.45, HBA 5, HBD 3, PSA 82.7, QED 0.76
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)N1CCCc2cc(N3CCN(S(C)(=O)=O)CC3)ccc21
InChIKey: LRRZURLQTPFSRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 534.75, ALogP 3.2, HBA 5, HBD 0, PSA 81.24, QED 0.57
Compound (SMILES): CCCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: DGMIBAKELSLWNR-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.87, ALogP 4.46, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: BVIRNVFYWMGLNY-ARLMWRGNSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 369.29, ALogP 1.87, HBA 3, HBD 5, PSA 144.16, QED 0.24
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(Cl)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YIJWVDCONAMMTK-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 384.2, ALogP 2.21, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): CN1CCc2cc(-c3n[nH]c(=O)o3)ccc21
InChIKey: RLNBXODCBJHBSU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 217.23, ALogP 1.02, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): N#Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: UTVJKNSRQUMWPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.72, ALogP 4.27, HBA 3, HBD 3, PSA 88.91, QED 0.67
Compound (SMILES): CCCCC(=O)N(C)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DGBCZLNKIZJEPQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 > 7600 nM (pChEMBL 5.11899995803833)
Descriptors: MW 325.41, ALogP 4.2, HBA 2, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: FSFGUIPLHFBYIB-FYIPUUIRSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1214.35
Compound (SMILES): CCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: GNUFYQITINJLPN-ZTPODBFVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2723.01
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(S(C)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: OSZLPGDJSNAYQQ-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 591.76, ALogP 2.47, HBA 7, HBD 5, PSA 174.39, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: AORPOSMNKUXLSG-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.21, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CNC(=O)c1cc(C)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: BQTYBMLMAQVNLI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.4, ALogP 3.07, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): Cc1cccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)c1
InChIKey: KILALEFQKZFGOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 539.66, ALogP 6.95, HBA 7, HBD 2, PSA 110.01, QED 0.23
Compound (SMILES): CNC(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QSLVNLAOJMXZIQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.53, ALogP 3.74, HBA 5, HBD 2, PSA 95.91, QED 0.48
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1
InChIKey: KRBBWBIWNGADAV-JHBALVGMSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.64, ALogP 4.65, HBA 5, HBD 3, PSA 64.96, QED 0.37
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: PPXPAEUJEDSOMA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.37, ALogP 1.58, HBA 7, HBD 0, PSA 106.13, QED 0.58
Compound (SMILES): O=C(O)CC1(C(=O)NCc2nccs2)Cc2ccccc2C1
InChIKey: BVWNBQNMYGCSBN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 316.38, ALogP 2.02, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): CC(C)c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1
InChIKey: NUZFZXFUTRKCNE-SXGWCWSVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 297.79, ALogP 4.96, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: XSVDBJSFVAZDBV-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1A): For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C./5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 1× SmartBlock (from CANDOR Bioscience GmbH), 4.5 mM Probenecid, 5 μM Fluo-8 AM, 0.016% Pluronic, 0.04% Brilliant black] and incubated at 37° C./5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2. 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C./5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2/0.04% Brilliant black, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, Molecular Devices) for 120 seconds.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 434.85, ALogP 5.95, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): CC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: NWPNUSZJHHBEEI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.82, ALogP 3.68, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MREMAWQXBDPMKX-HVTMSEKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 5197.82