lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNNC(=O)c1ccc(Cl)cc1
InChIKey: SOFXANVWFFBJSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 226.71, ALogP 2.37, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): O[C@H](CN1CCOCC1)Cn1ccc(-c2ccc(OC(F)F)c(OC3CCCC3)c2)n1
InChIKey: FRVKKFLTBQINJK-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human C-terminal 6His-tagged PDE4D catalytic domain using cAMP as substrate
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 437.49, ALogP 3.17, HBA 7, HBD 1, PSA 68.98, QED 0.65
Compound (SMILES): CCc1ccc(OC(F)(F)F)cc1CC(=O)N1CCc2cc(-c3nn(CC)c4ncnc(N)c34)ccc21
InChIKey: SHOAXRUPDAXQRL-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 510.52, ALogP 4.69, HBA 7, HBD 1, PSA 99.16, QED 0.4
Compound (SMILES): Cn1ccc(NCc2ccccn2)c(N)c1=O
InChIKey: DXOSEJJIEIDOLF-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of His-6 tagged recombinant human ATAD2 (981 to 1108 residues) expressed in Escherichia coli BL21 (DE3) rosetta cells by HTRF assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 230.27, ALogP 0.97, HBA 5, HBD 2, PSA 72.94, QED 0.82
Compound (SMILES): CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cn1
InChIKey: GWFMLYGNGYNZGY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 376.42, ALogP 2.64, HBA 6, HBD 3, PSA 108.2, QED 0.5
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: WTSLYGWSJGGKHF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 433.48, ALogP 5.91, HBA 3, HBD 1, PSA 42.15, QED 0.44
Compound (SMILES): CC(=O)c1sc(N/N=C(\C)C2Cc3cc(Br)ccc3OC2=O)nc1C
InChIKey: BGDISOCDZPNMJP-DNTJNYDQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo luminescent Kinase Assay
Measurement: IC50 = 1.546 nM (pChEMBL 8.8100004196167)
Descriptors: MW 422.3, ALogP 3.98, HBA 7, HBD 1, PSA 80.65, QED 0.27
Compound (SMILES): O=C1c2ccc(-c3ccccc3)cc2C(NC2CCCCC2)C1Cl
InChIKey: YJUMITZTMJDTNJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase AlkB (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05050
Assay: Inhibition of Escherichia coli AlkB-mediated demethylation using 40-mer single N3-meC containing ssDNA as substrate preincubated for 1 hr followed by substrate addition by fluorescence based assay
Measurement: IC50 = 19370 nM (pChEMBL 4.710000038146973)
Descriptors: MW 339.87, ALogP 5.12, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1ccccc1[C@H]1OC[C@@H]([C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3C2(C)C)CO1
InChIKey: ZAJTVAJRWQLUHU-JPOMKMIZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.74, ALogP 6.32, HBA 10, HBD 1, PSA 141.11, QED 0.24
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: FJOLWXGBWYRJFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PIK3delta (unknown origin) assessed as fluorescence intensity using PIP2 as substrate by jump dilution assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 570.63, ALogP 5.17, HBA 9, HBD 1, PSA 109.61, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)CCCN2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIKey: KKOYZCLZCIGWSI-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microtitre plate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.56, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4ccc(Cl)cc34)CC2)cc1
InChIKey: XORKGWDBCOPMGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.88, ALogP 2.9, HBA 4, HBD 3, PSA 88.67, QED 0.45
Compound (SMILES): Fc1ccc([C@@H]2NCCO[C@@]23C[C@@H](c2ccccc2C(F)(F)F)CO3)cc1
InChIKey: WJOYZEVGCNVFIP-MDASCCDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.37, ALogP 4.41, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(F)c(C(=O)Nc2ccccc2)c1
InChIKey: BWDXKXJTDKUEGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.38, ALogP 4.01, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@H]1CCCN1[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YJAMXBPNZSQSOR-QWRGUYRKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.36, ALogP 3.32, HBA 5, HBD 1, PSA 71.26, QED 0.9
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCNCCN1CCOCC1
InChIKey: GVZLYIOEFFYTRB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.53, ALogP 3.6, HBA 5, HBD 1, PSA 27.74, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(C4CCCC4)CC3)o2)c2ccccc21
InChIKey: ZCLZOGZSLISYIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Cell-Based Assay: A stable CHO cell line expressing recombinant human 5-HT4 receptor and pCRE-Luc reporter system was used for cell-based assay. The assay offers a non-radioactive based approach to determine binding of a compound to GPCRs. In this specific assay, the level of intracellular cyclic AMP which is modulated by activation or inhibition of the receptor is measured. The recombinant cells harbor luciferase reporter gene under the control of cAMP response element.The above cells were grown in 96 well clear bottom white plates in Hams F12 medium containing 10% fetal bovine serum (FBS). Prior to the addition of compounds or standard agonist, cells were serum starved overnight. Increasing concentrations of test compounds were added in OptiMEM medium to the cells. The incubation was continued at 37° C. in CO2 incubator for 4 hours. Medium was removed and cells were washed with phosphate buffered saline.
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.51, ALogP 4.79, HBA 6, HBD 0, PSA 59.98, QED 0.65
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: NLQLHNHRQGQHQD-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 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 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.42, ALogP -0.5, HBA 5, HBD 4, PSA 133.05, QED 0.41
Compound (SMILES): O=C(NC1CCCCC1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UPIGFMSQYZOOBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immune assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.42, ALogP 3.48, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccncc1NC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: MNIRHKZCFQNAGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 329.36, ALogP 3.35, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: CDSVYHLVHOHWFP-AIMXQVSHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against PPAR-alpha (unknown origin)
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 483.59, ALogP 5.81, HBA 5, HBD 1, PSA 73.21, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1Cl
InChIKey: HPCQOMJDWMEKJA-SSDOTTSWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.73, ALogP 2.16, HBA 3, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)nn2)cc1
InChIKey: QNJQVLYQHWMMHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 27.25 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.53, ALogP 1.8, HBA 11, HBD 1, PSA 173.01, QED 0.26
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LLHOCWOJQNGDRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.42, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(-n4nc(C)cc4C)ncc3Cl)ccc2n(C)c1=O
InChIKey: LKMCFDQRLWCOQA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.92, ALogP 2.65, HBA 9, HBD 2, PSA 115.96, QED 0.45
Compound (SMILES): C#CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: BHZDWURWRHVRKF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.47, ALogP 2.53, HBA 7, HBD 2, PSA 123.04, QED 0.47
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43CI)[C@@H]1CCC2=O
InChIKey: FKJUVHMRWTXRCM-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 6095.37 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.3, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): CN(CC[N+](C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.O=C([O-])C(F)(F)F
InChIKey: NIFLYOUKDGRENC-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 2 hr by HTR-FRET assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 616.64, ALogP 6.57, HBA 5, HBD 0, PSA 53.09, QED 0.24
Compound (SMILES): C#Cc1cc(Oc2cccnc2)cc(N2Cc3ccccc3S2(=O)=O)c1
InChIKey: XIOGALHZYZVCEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as calcium accumulation
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.41, ALogP 3.56, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIKey: IOYPWVDSGKUZTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 502.93, ALogP 5.46, HBA 6, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCC
InChIKey: SUBOSRVKDYVZKJ-FQLXRVMXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 744.93, ALogP 3.93, HBA 11, HBD 6, PSA 217, QED 0.04
Compound (SMILES): CCc1c(-c2ccc(NC(C)=O)nc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: JXOOSGBMNNXLEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 348.41, ALogP 3.62, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): CCCN/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QVLOZLVTOXACAT-CQGWZLTNSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.55, ALogP 2.46, HBA 9, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCC(O)CC1
InChIKey: GPFVQPPGEOMLLL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CCc3c(O)cccc3\C2=N\O)c(Br)c(OC)c1OC
InChIKey: GMICQZYPDHPHBG-KASPCKEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.29, ALogP 4.39, HBA 6, HBD 2, PSA 80.51, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC3CCN(c4ccc(-c5n[nH]c(=O)c6ccccc56)cc4)C3=O)cc2s1
InChIKey: XSYRIOMWWLBTDE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 467.55, ALogP 4.73, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4ccc5nn[nH]c5c4)c3cc21
InChIKey: DJRNWZJSIBVCAY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 390.43, ALogP 3.18, HBA 7, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): Cc1c(C2=NNC(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HXDCUVCLCFCRKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.45, ALogP 1.66, HBA 7, HBD 2, PSA 115.26, QED 0.71
Compound (SMILES): Cn1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccc1=O
InChIKey: OKAZGAGBEFUBDS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.41, ALogP 0.94, HBA 9, HBD 2, PSA 147.27, QED 0.63
Compound (SMILES): CCc1cc(Br)ccc1S(=O)(=O)N(Cc1ccc(C(=O)C(F)(F)P(=O)(O)O)cc1)Cc1ccc(C(=O)C(F)(F)P(=O)(O)O)cc1
InChIKey: FGOHRLFMQABOAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using OMFP as substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 760.39, ALogP 5.31, HBA 6, HBD 4, PSA 186.58, QED 0.1
Compound (SMILES): O=C(O)CCCCCCCc1cc1=O
InChIKey: GZQURNFPUYOHDR-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human plasma coagulation factor XIIIa by fluorescence spectrophotometeric assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 196.25, ALogP 1.89, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: ADABNAXLEVJLHU-XXBNENTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.55, ALogP 4.91, HBA 4, HBD 2, PSA 83.44, QED 0.44
Compound (SMILES): CC1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: YGZSMNBDSJZSNV-XZPFMNNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 66.99 nM (pChEMBL 7.170000076293945)
Descriptors: MW 300.44, ALogP 3.9, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccnc6C(F)(F)F)n[nH]c5n4)C[C@@H]32)n1
InChIKey: QWHMOANGTDFWNY-YPENRWOSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.53, ALogP 3.55, HBA 8, HBD 2, PSA 109.5, QED 0.45
Compound (SMILES): Cc1nc2c(OC3(C)CC3)nc(Nc3cnn(C4CC5(C4)CN(C)C5)c3)nc2cc1F
InChIKey: XOPLCKFCNBYNLX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.5, ALogP 3.61, HBA 8, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)cc12
InChIKey: NDXQJYIUQRQZJB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 394.52, ALogP 4.17, HBA 4, HBD 2, PSA 78.84, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIKey: AFDHTIFDRFSZDA-KFTKHCSHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human FXa assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 472.01, ALogP 3.86, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2F)c1-c1ccccc1
InChIKey: MRVSXLKZRQOIDT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.39, ALogP 4.74, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: UJWVFOZDAGJLCH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 452.53, ALogP 5.52, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1CCC)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: YXESVTUUJUKRLU-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.58, ALogP 5.05, HBA 3, HBD 3, PSA 91.06, QED 0.51
Compound (SMILES): OC[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HOGXFHNYQVRCAK-FZCXUOGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.89, ALogP 1.36, HBA 8, HBD 4, PSA 116.32, QED 0.54
Compound (SMILES): COc1cc2c(C(=O)Nc3nc4ccccc4s3)cc(O)nc2cc1Cl
InChIKey: KTDPVVOWALYPNN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of human germ cell alkaline phosphatase
Measurement: IC50 < 75 nM (pChEMBL 7.125)
Descriptors: MW 385.83, ALogP 4.46, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): O=C(c1sc(-c2ccccc2O)nc1O)N1CCCO1
InChIKey: BKUQCBLRBYEPFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.32, ALogP 2, HBA 6, HBD 2, PSA 82.89, QED 0.88
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: AGBHROMNNPQXGK-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 401.43, ALogP 2.53, HBA 8, HBD 2, PSA 117.51, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C=C2\Oc3ccc(-c4ccc(OC)nc4)cc3C2=O)cc1
InChIKey: WKRNWXITHPSGKJ-MRZVYCLCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of Alpha-synuclein (unknown origin) fibrils
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 385.42, ALogP 4.94, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DSCJFTUABVZUTK-MFDYCWBWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.44, ALogP 3.31, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ZFHYCZOXNRBREO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.36, ALogP 2.48, HBA 5, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: ZUAMSWDJYWZHMY-CZRSVNQGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2241.53
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c(O)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QQFVXDLVQBMRRR-XQXWRADBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 925.1, ALogP 5.46, HBA 7, HBD 5, PSA 177.25, QED 0.1
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(C)c5c4)[nH]n3)cc2)CC1
InChIKey: JUROUXXKASRTES-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.53, ALogP 3.72, HBA 6, HBD 3, PSA 90.87, QED 0.45
Compound (SMILES): CN1C[C@@H]2CC[C@H](C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
InChIKey: OXJWXQVCCWDQJS-DZGCQCFKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.44, ALogP 1.75, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): Cc1nc(N(C)C)nc(-c2cccc(-c3ccn(CCN(C)C)n3)c2)c1C
InChIKey: SVOZAMOPQXHFML-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Antagonist activity at human LRH-1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.5, ALogP 3.25, HBA 6, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2O[C@@H]2CCCC[C@H]2C)cc1
InChIKey: JMKCZOKFYYOJKM-KBMIEXCESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.56, ALogP 6.96, HBA 3, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): Cc1nc(O)c(C)c(Cl)n1
InChIKey: ZBGUZQNUVSLDLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 158.59, ALogP 1.45, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(-c4ccccc4)cc3)o2)nc2ccc([N+](=O)[O-])cc12
InChIKey: XZCADTFWPABVLV-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 436.42, ALogP 6.44, HBA 5, HBD 1, PSA 106.47, QED 0.25
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NN2
InChIKey: WJVNGQPJEKWFDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 309.76, ALogP 4.48, HBA 4, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC(COC2CC2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: XALBLHWQWYWHDO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.51, ALogP 3.39, HBA 4, HBD 3, PSA 100.29, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccc(F)cc2)CCC3)cc1
InChIKey: MOXNAMUAHAVQHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.43, ALogP 4.31, HBA 3, HBD 0, PSA 39.07, QED 0.7
Compound (SMILES): COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CC3(COC3)C2)c1
InChIKey: UHYHSJAIYOYRFT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: cAMP Assay: CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with flat clear bottom (Corning Costar #3904) in DMEM (Invitrogen No. 31331), lx HT supplement, with 10% fetal calf serum and incubated at 5% CO2 and 37° C. in a humidified incubator. The growth medium was exchanged with Krebs Ringer Bicarbonate buffer with 1 mM IBMX and incubated at 30° C. for 30 min Compounds were added to a final assay volume of 100 μl and incubated for 30 min at 30° C. The assay was stopped by the addition of 50 μl lysis reagent (Tris, NaCl, 1.5% Triton X100, 2.5% NP40, 10% NaN3) and 50 detection solutions (20 μM mAb Alexa700-cAMP 1:1, and 48 μM Ruthenium-2-AHA-cAMP) and shaked for 2 h at room temperature. The time-resolved energy transfer is measured by a TRF reader (Evotec Technologies GmbH, Hamburg Germany), equipped with a ND:YAG laser as excitation source. The plate is measured twice with the excitation at 355 nm and at the emission with a delay of 100 ns and a gate of 100 ns, total exposure time 10 s at 730 (bandwidth 30 nm) or 645 nm (bandwidth 75 nm), respectively. The measured signal at 730 nm has to be corrected for the ruthenium background, the direct excitation of Alexa and the buffer control. The FRET signal is calculated as follows: FRET=T730−Alexa730−P(T645−B645) with P=Ru730−B730/Ru645−B645, where T730 is the test well measured at 730 nM, T645 is the test well measured at 645 nm, B730 and B645 are the buffer controls at 730 nm and 645 nm, respectively. cAMP content is determined from the function of a standard curve spanning from 10 μM to 0.13 nM cAMP.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.55, ALogP 4.21, HBA 6, HBD 0, PSA 89.04, QED 0.42
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIKey: RXADHRRCDAYERN-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.5, ALogP 2.64, HBA 7, HBD 3, PSA 110.36, QED 0.54
Compound (SMILES): O=C(Cn1cc(COc2ccc(C3Nc4ccccc4C(=O)N3Nc3ccccc3)cc2)nn1)NCc1ccccc1
InChIKey: DRKCYOINGKVKLG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 559.63, ALogP 4.77, HBA 8, HBD 3, PSA 113.41, QED 0.23
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: XRKOGBPJCJGXIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 867.22, ALogP 12.5, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2COC2)c2ccccc21
InChIKey: KPXRVFTXTHPVCY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.33, ALogP 5.05, HBA 5, HBD 0, PSA 54.9, QED 0.55
Compound (SMILES): CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1.Cl
InChIKey: GPFWTAVHQKERKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 298.32, ALogP 3.06, HBA 3, HBD 2, PSA 68.26, QED 0.78
Compound (SMILES): O=C1C[C@@H](NC(=O)[C@H](OCc2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H](OCc2cccc(Br)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c2ccccc21
InChIKey: VAUCVBVDKMBJNL-LJMFFZSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 808.52, ALogP 4.62, HBA 8, HBD 5, PSA 154.42, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OC(C(C)C)C(C)C)cc1
InChIKey: CAKPSXBSEIXTPN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.6, ALogP 6.55, HBA 5, HBD 3, PSA 104.82, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(OC(C)C)[C@@H](CO)OC1=O
InChIKey: BLVPAMLGNOHGGD-OAQYLSRUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.6, ALogP 5.63, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)ccc3C)n2)cc1Cl
InChIKey: PSBKBLQIEVEYEG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.92, ALogP 4.17, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCO)cc4)nn23)cc1
InChIKey: VCRXHIDEBJOEFB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 13.58 nM (pChEMBL 7.869999885559082)
Descriptors: MW 389.44, ALogP 2.72, HBA 7, HBD 2, PSA 103.31, QED 0.55
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: VTGGNLFKRWMFCH-HGFNSASZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.5, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): O=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: XMOLCISGFGUQQW-UGKGYDQZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.66, ALogP 2.67, HBA 7, HBD 2, PSA 114.53, QED 0.51
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: OIQSIOZCBAIBDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.37, ALogP 3.89, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CC(O)(CCCc1cccnc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: YLZMNSJWTULQRF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.49, ALogP 4.17, HBA 4, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/NCc1ccccc1
InChIKey: OUQJURKOHGCYMX-KAMYIIQDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 279.3, ALogP 2.46, HBA 4, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O)[C@@H](C)CC)C(N)=O
InChIKey: MZJQCHFSBJBWLY-UVUDRLKISA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 3533.43
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
InChIKey: ZUCAWWSJZRVUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3csc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2)[C@@H]1CCCN1C
InChIKey: WCJPPIIWSDLTIY-ICQRPVAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 676.86, ALogP 7.18, HBA 8, HBD 1, PSA 86.42, QED 0.18
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CCC4)CC3)o2)c2ccccc21
InChIKey: LVIZUKFRUKBLEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Cell-Based Assay: A stable CHO cell line expressing recombinant human 5-HT4 receptor and pCRE-Luc reporter system was used for cell-based assay. The assay offers a non-radioactive based approach to determine binding of a compound to GPCRs. In this specific assay, the level of intracellular cyclic AMP which is modulated by activation or inhibition of the receptor is measured. The recombinant cells harbor luciferase reporter gene under the control of cAMP response element.The above cells were grown in 96 well clear bottom white plates in Hams F12 medium containing 10% fetal bovine serum (FBS). Prior to the addition of compounds or standard agonist, cells were serum starved overnight. Increasing concentrations of test compounds were added in OptiMEM medium to the cells. The incubation was continued at 37° C. in CO2 incubator for 4 hours. Medium was removed and cells were washed with phosphate buffered saline.
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.51, ALogP 4.65, HBA 6, HBD 0, PSA 59.98, QED 0.65
Compound (SMILES): CNC(=O)N1CC(C)(C)N(Cc2ccccc2)c2ccccc21
InChIKey: USUKFBDPDYLLNP-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.63, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)F
InChIKey: JHOKNFZNJYTWOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.04, ALogP 3.53, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): CS(=O)(=O)/N=C(/NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)NCC1CC1
InChIKey: HUPIVDPXNDNSPB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.43, ALogP 4.25, HBA 4, HBD 2, PSA 88.38, QED 0.38
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: LCZDEXFSZLWZDC-QGZVFWFLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.42
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CCF)c2ccccc21
InChIKey: COMGJNIXZPHVKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.46, ALogP 3.31, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CCOC(=O)CC(=O)c1ccc(F)cc1
InChIKey: SJUXLKYJKQBZLM-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in Pseudomonas aeruginosa IPCD48 clinical isolate assessed as reduction in PQS level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 210.2, ALogP 1.96, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](OC(=O)CBr)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LNWSVVQNLWDXSM-BUHLXRKRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 44977.99 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.35, ALogP 4, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](OCCN2CN(Cc3ccccc3)c3ccccc32)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: YRAXQDBZLUSJNH-CDJZJNNCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Binding affinity to horse serum BuChE using ATCh-iodide as substrate by ellman's method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 416.47, ALogP 0.29, HBA 8, HBD 4, PSA 105.86, QED 0.51
Compound (SMILES): O=C1NCCc2c1cnn2-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: MPYWPSLWTHTDLP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.34, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1nc(CCC(=O)NCCOc2ccc(OCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: FSFJUWLIBSALJI-JFJSFLDJSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to PRC2 catalytic core EED (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1054.22