lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: SBCNFHOQKIASBO-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 617.64, ALogP 2.57, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): CCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: HHFJAELLGLMFSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 547.62, ALogP 5.78, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIKey: RGTGYPUIPPKTEY-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.49, ALogP 6.73, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1
InChIKey: FFDFGPJODFTVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.37, ALogP 4.68, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCc2ccc(Br)cc2)c(=O)c1
InChIKey: BDBZCSRLILZMKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 333.23, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)C1=O
InChIKey: CXOXJQCPECMSFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 403.53, ALogP 4.67, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1c(-c2cc(-c3ccc(F)cc3F)cc3c2CNC3=O)cnn1C
InChIKey: PQDKFTZZJLDEPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.35, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC[C@@]1(c2cccc(C(F)(F)F)c2)C2=C(Nc3n[nH]cc31)[C@H](F)C(C)(C)CC2=O
InChIKey: SQEIPOLPFUCYNQ-PXNSSMCTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3beta extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 407.41, ALogP 5.14, HBA 3, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): O=C(c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1)N1CCOCC1
InChIKey: AXSAJKZBBSAQCV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 469.94, ALogP 4.74, HBA 4, HBD 2, PSA 70, QED 0.55
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): Fc1ccc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: QQXRUOPHTZNHOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.23, ALogP 4.62, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): O=C(CCN1CCOCC1)Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: VXBMRCPBEOLVNM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.91, ALogP 3.74, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): N#Cc1ncc(C(=O)N2CCc3cc(C(=O)NCc4ccccc4)ccc3C2)cn1
InChIKey: LGCHAJLVBGPSRR-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 397.44, ALogP 2.48, HBA 5, HBD 1, PSA 98.98, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: LYMJMVOXGUKFPW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.34, ALogP 3.7, HBA 4, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): CC1(C)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)(F)F)CC5)c34)c(F)c2)OC1
InChIKey: ZEIHKHXDQNSVLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human PBMC assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody, anti-IgG crosslinking antibody and PGE2 by HTRF assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.44, ALogP 6.05, HBA 5, HBD 2, PSA 71.53, QED 0.45
Compound (SMILES): COc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c1
InChIKey: OXRPZILWPIEHNL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.49, ALogP 4.37, HBA 5, HBD 1, PSA 58.97, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: JKQJNAFELHJQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 685.81, ALogP 5.39, HBA 12, HBD 2, PSA 112.91, QED 0.27
Compound (SMILES): O=c1c(NCCc2cccc(C(F)(F)F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: FRPWFRIBXQIYOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.78, ALogP 4.35, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: LIQSOUZRHHHVJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 529.69, ALogP 3.99, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: UADUUTYLWCHWGO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 693.76, ALogP 3.07, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3COc4ccccc4O3)n2)cc1
InChIKey: TXMOALXDPVJXIH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.49, ALogP 4.74, HBA 5, HBD 1, PSA 60.81, QED 0.59
Compound (SMILES): C#CCCCOc1c(CN2CCc3ccccc3C2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: YQTQZASFSMZOSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant BuChE (unknown origin) using BTCI as substrate preincubated for 30 mins followed by substrate addition by TECAN multiplate reader analysis
Measurement: IC50 = 18870 nM (pChEMBL 4.71999979019165)
Descriptors: MW 479.58, ALogP 5.82, HBA 5, HBD 0, PSA 51.91, QED 0.24
Compound (SMILES): NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: XKHJMJGKAKYVME-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.11, ALogP 3.22, HBA 4, HBD 3, PSA 81.5, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(C#N)cc1
InChIKey: JEQPPRADVKFCKV-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.63, ALogP 4.23, HBA 10, HBD 1, PSA 139.56, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)C1CCN(CCO)CC1
InChIKey: XTDYWMDURJAGHJ-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 623.8, ALogP 4.49, HBA 9, HBD 3, PSA 121.77, QED 0.22
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1c(F)cc(F)cc1F
InChIKey: VZTVEPQWTFXQBC-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 607.59, ALogP 4.78, HBA 9, HBD 1, PSA 115.77, QED 0.23
Compound (SMILES): CO[C@@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: BJTFTQIBRVBSBH-ZGAOMFIGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 765.46, ALogP 6.44, HBA 8, HBD 1, PSA 91.42, QED 0.36
Compound (SMILES): Cn1cc2cc(-c3ccc4nc([C@H](O)C5CC(F)(F)C5)sc4n3)cnc2n1
InChIKey: QRGLCFHCLIMZNV-CQSZACIVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH in human A549 cells assessed as increase in IL-1beta-stimulated PGE2 levels measured after 24 hrs by competitive HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 387.42, ALogP 3.72, HBA 7, HBD 1, PSA 76.72, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C)CC4)cc3OC)n2)c2ccccc21
InChIKey: XAHPALMHNPFXGR-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): CN(C)C(=O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: PGGKKUKIKHUWJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 491.51, ALogP 1.26, HBA 11, HBD 2, PSA 157.53, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCSCC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: DFUJTEFXYCHBJU-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 635.68, ALogP 7.9, HBA 7, HBD 2, PSA 66.21, QED 0.21
Compound (SMILES): Cc1nc2ccc(CN3CCC(C)N3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: GCWAKZRLBIHODG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 452.97, ALogP 4.49, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CCn1nccc1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: YIPKTBZVNLRDEM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.35, ALogP 3.76, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(/C=C/c1cccc(F)c1F)Nc1ccc2[nH]ccc2c1
InChIKey: BGSUORYWVRPNSR-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: YCCVCNLBNXJVNR-HXUWFJFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.56, ALogP 2.82, HBA 6, HBD 4, PSA 151.06, QED 0.35
Compound (SMILES): CCNC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: UKGLHSXCUBBGBE-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.11, ALogP 4.07, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(OCCCCCC(=O)NO)cc1
InChIKey: FEPPBWWTGCVFTP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 265.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.58, ALogP 5.81, HBA 6, HBD 3, PSA 113.3, QED 0.12
Compound (SMILES): Cc1cccnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: LCPLOHGTULPBDZ-LRBNCQHVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 526.68, ALogP 6.99, HBA 4, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@@H](NS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: RILJIUPGSHEYLY-BETUJISGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 375.45, ALogP 1.63, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): Cc1cc(B(O)O)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: IEAIULGEXAOJHR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.36
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3)n3ccnc23)C1
InChIKey: YIRQRLSJXIGPIZ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.39, ALogP 3.32, HBA 6, HBD 1, PSA 58.35, QED 0.76
Compound (SMILES): O=C(Nc1cnn(-c2ccc(C(=O)NC3CC3)cc2)c1)Nc1cccc2ccccc12
InChIKey: XUJNLEJUJSUBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncn3C)c2)cc1C(=O)OC
InChIKey: ITTYZZDTBOPNHG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.29, HBA 6, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(Cc2cnccn2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AATYMAQNUAXETH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 590.62, ALogP 4.72, HBA 11, HBD 2, PSA 149.08, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(NCCc2cccc(F)c2)C(=O)c2ncccc21
InChIKey: NIVRSGFRGILTHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of recombinant human NSD1 incubated for 30 mins in presence of SAM and nucleosome by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.75, ALogP 2.88, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: IGVNBXNMDSZURX-MJZINZTCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 723.07, ALogP 3.67, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): Cc1cnn(C)c1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: LJWVGRXZLMBGLQ-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2ccccc12
InChIKey: UYXBIBXHCJINDT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human estrogen receptor alpha incubated for 1 hr by Fluormone ES2 Green based TR-FRET assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.3, ALogP 6.27, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-WMPKNSHKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: ZBNZFAFJBYPVEB-FXPVSEKBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 4234.05
Compound (SMILES): O=C(Nc1cccc2c1OC(F)(F)O2)Nc1c[nH]c2ccccc12
InChIKey: IYFVABXQRKWJSK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.28, ALogP 4.13, HBA 3, HBD 3, PSA 75.38, QED 0.66
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCCN3CCOCC3)cc12
InChIKey: MCKNDXYKSVNGPQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.58, ALogP 2.1, HBA 6, HBD 4, PSA 115.92, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2C2CC2)cc1
InChIKey: KOYNBCRNTNJJDG-WPVBHTSVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: GASMAQYFJBZASJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 493.55, ALogP 3.85, HBA 7, HBD 3, PSA 137.57, QED 0.36
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5cccc(F)c45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CDSAEMGIGNMGTE-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 165.72 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.54, ALogP 4.57, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)cc2N1
InChIKey: SLJLDJDZMLBTBX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.42, ALogP 4.13, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(c1cnc(N2CC[C@@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-GFCCVEGCSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N2Cc3cccc(C(=O)NC)c3C2)nc2c(Br)csc2c1=O
InChIKey: JCBFPCXUJRLQFJ-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.44, ALogP 3.33, HBA 7, HBD 2, PSA 96.33, QED 0.52
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(Cl)cc2)n1
InChIKey: TYGOQBKXROZLNH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 343.82, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(NC2CCC(O)CC2)n1
InChIKey: CQFHCAGCNILQLR-FITNRVMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as fluorogenic substrate incubated for 60 mins by MCE assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.6, ALogP 1.98, HBA 8, HBD 5, PSA 159.33, QED 0.33
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccccc1)c1c[nH]c2ncncc12
InChIKey: AEXOILOXPOBDBK-FXBPSFAMSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 incubated for 40 mins in presence of ATP by Eurofins kinase profiler method
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.39, ALogP 2.61, HBA 5, HBD 1, PSA 75.93, QED 0.63
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C2CC2)c(Nc2ccsc2C(=O)O)c(C2CC2)c1
InChIKey: ZLQCZMQOQSLQJV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.51, ALogP 5.95, HBA 4, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): C=CC(=O)N1CC(c2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2)C1
InChIKey: QIABKCPTXYNHDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 544.62, ALogP 5.08, HBA 7, HBD 1, PSA 115.71, QED 0.29
Compound (SMILES): C[C@H](NC(=O)c1csc(-c2ccc(S(C)(=O)=O)cc2)n1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JNJCBWJLPVNKQZ-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): C[C@@]12CCC(CCOS(=O)(=O)O)C[C@H]1CCc1ccccc12
InChIKey: PTSJSHWOVWLMKC-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC)nc2N1C(C)C
InChIKey: GEXFYIMVZPESLK-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 6601 nM (pChEMBL 5.179999828338623)
Descriptors: MW 471.58, ALogP 3.09, HBA 8, HBD 1, PSA 77.07, QED 0.69
Compound (SMILES): CN(C)c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: ITXDPLSRCWBNOS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 339.44, ALogP 2.44, HBA 5, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc3C2)cc1
InChIKey: PZOCXXORCLAGSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 4.17, HBA 8, HBD 1, PSA 91.8, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(C(F)(F)F)ccn4)nn3)cs2)cc1
InChIKey: SNGXQDCDYGZWNS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.51, ALogP 3.14, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: UQOIGYNOLVKLRF-AQSWXANUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 731.05, ALogP 3.62, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1
InChIKey: LEFPAIRQKMENCA-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 17320 nM (pChEMBL 4.760000228881836)
Descriptors: MW 442.1, ALogP 4.92, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1
InChIKey: JQMLZEVORNHDCK-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 302.33, ALogP 4.41, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=c1nc2n(c3cccc(O)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: QQESYCXGSDZGGG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 3214 nM (pChEMBL 5.489999771118164)
Descriptors: MW 401.51, ALogP 4.12, HBA 5, HBD 2, PSA 67.15, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: RMRKBQFQBLSXTK-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 3375 nM (pChEMBL 5.46999979019165)
Descriptors: MW 579.75, ALogP 5.23, HBA 9, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(CC5CC5)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: LNUFMRLUHIBFIQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4-BD1 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 519.68, ALogP 2.9, HBA 9, HBD 1, PSA 82.52, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1cncc1-c1ccccc1
InChIKey: JWOAUYVRSFRKNE-GGXMVOPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.64, ALogP 4.75, HBA 5, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)c3c(sc4c3CCCCC4)OC2c2ccccc2)cc1
InChIKey: FPQGVNQRNNZNBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.52, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): Cc1cn2c(-c3ccc4c(c3)CCN(C#N)C4)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: CGLHOWHBNAPLOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.58, ALogP 4.81, HBA 8, HBD 1, PSA 122.43, QED 0.33
Compound (SMILES): CC1(C)CC[C@H]2C(=CCN3CCC[C@H]23)[C@H]1O
InChIKey: KJCRJYOVGIGBMN-CYZMBNFOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-pentazocine from human Sigma 2 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 221.34, ALogP 2.19, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: XGTQJSDHTXYZSP-JRTLPCBOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-Methylspiperone from human D2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 795.25, ALogP 15.95, HBA 4, HBD 2, PSA 58.92, QED 0.07
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: GZEGGIARWWFUGC-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.77, ALogP 4.59, HBA 10, HBD 3, PSA 132.39, QED 0.37
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(Cl)cc1
InChIKey: NUINYNRCUWDVCY-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.05, ALogP 4.41, HBA 10, HBD 1, PSA 128.66, QED 0.24
Compound (SMILES): C=C(C)C#COc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIKey: UBULZERPNCXOSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 131.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 466.2, ALogP 3.91, HBA 4, HBD 3, PSA 109.85, QED 0.47
Compound (SMILES): C[C@H]1OCCC[C@@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RVYCVHMZCLMHDI-GIGQVBGESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human Th17 cells assessed as inhibition of CCL20-induced chemotactic migration preincubated for 30 mins followed by CCL20 addition measured after 1 hr by CyQUANT dye based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.42, ALogP 1.2, HBA 8, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N[C@H]4CCCOC4)CC5)cc23)cc1
InChIKey: IIHXIMKYHNBFGI-KYJUHHDHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.69, ALogP 6.68, HBA 5, HBD 2, PSA 75.72, QED 0.25
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: TWYZSAIOUVVUQQ-IGMOWHQGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 840.14, ALogP 2.14, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JEHLOQZLBYCBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 396.43, ALogP 2.32, HBA 7, HBD 3, PSA 135.88, QED 0.45
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: KMHFKKKKSLOVNZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 1.86, HBA 9, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NCc4ccccc4)CC3)C2=O)cc1
InChIKey: DASPYOBFUPXGJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1235.1 nM (pChEMBL 5.909999847412109)
Descriptors: MW 513.6, ALogP 3.36, HBA 5, HBD 3, PSA 105.22, QED 0.35
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: GHWXBWPKFFRDBI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.47, ALogP 2.66, HBA 5, HBD 4, PSA 108.14, QED 0.32
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cc3cnn(C(F)F)c3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: UHARBNSQZXQJIG-MRAVXTPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.64, ALogP 6.06, HBA 4, HBD 1, PSA 67.23, QED 0.36