lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Cl)cc1
InChIKey: NRZYHEKLGNGTBL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.93, ALogP 5.04, HBA 7, HBD 1, PSA 86.75, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1)C(F)(F)F
InChIKey: RUFXDGIIOSRPFV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.6, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NS(C)(=O)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: DWTBFGDGXXLYHW-ZHWSUUDBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human Gal4-fused FXR expressed in CHO cells measured after 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.74, ALogP 4.11, HBA 5, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RKVGVUCXMUXZTG-MWLLWXECSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-SRC-1 and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in SRC-1 recruitment by beta-galactosidase reporter gene based mammalian two-hybrid assay
Measurement: EC50 > 3.2 nM (pChEMBL 8.494999885559082)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(-c2ccccc2)c2ncnn12
InChIKey: FNSSYFZBVJGELQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.29, ALogP 0.92, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC4CCCC4)cc3)nc2N1C1CCCC1
InChIKey: UZVJWQPORUUHRW-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 52.37 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.65, ALogP 3.95, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: USIHDOVZZRFRAY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 520.72, ALogP 6.22, HBA 7, HBD 1, PSA 63, QED 0.3
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNOC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XFEYKYIUDLHUCJ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 437.92, ALogP 2, HBA 7, HBD 4, PSA 100.41, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MBFRPRCYZAVISU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cn2)ccc1F
InChIKey: LZBKNQUXDJOQAL-MGPUTAFESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)c1
InChIKey: GCKHOBJYZJZSLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 388.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.34, ALogP -1.19, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: LIRJUPFMKLVNMO-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 508.96, ALogP 5.07, HBA 3, HBD 3, PSA 94.02, QED 0.4
Compound (SMILES): COc1cc2ncc(-c3ccnc(N)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: XAKWGUFILBMXGB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human PBMCs assessed as reduction in MDP-stimulated IL8 secretion measured after 18 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.44, ALogP 2.56, HBA 7, HBD 1, PSA 99.58, QED 0.77
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ncccc5F)[nH]c4c3)nc12
InChIKey: POCNJEYXZOYKRH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.49, HBA 6, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@H](O)CO
InChIKey: SQWPYMHLYZKCEN-MBSDFSHPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccoc3)nc2cc1OCCCN1CCCC1
InChIKey: GXAJALCTHNRXSM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 464.61, ALogP 4.87, HBA 7, HBD 1, PSA 63, QED 0.45
Compound (SMILES): O=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(-n3cccn3)nc2)cs1)C1CC1
InChIKey: RJTZSTPWVMFXJL-JOCHJYFZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.68, ALogP 6.22, HBA 7, HBD 1, PSA 101.21, QED 0.26
Compound (SMILES): CC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc(Nc4ccc(C#N)cc4Cl)c2F)C3)CCC1
InChIKey: PJIXDNGHWQJIAP-HOTGVXAUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.95, ALogP 5.34, HBA 7, HBD 1, PSA 100.37, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3=CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: QYKHEFBHQZYBTF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 478.68, ALogP 5.57, HBA 6, HBD 1, PSA 49.86, QED 0.48
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(NCc3ccccc3)n2)cc1
InChIKey: CWIQJLUBNASVBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 410.87, ALogP 3.24, HBA 7, HBD 2, PSA 92.27, QED 0.64
Compound (SMILES): CN1CCN(c2cc(Nc3nccc(Nc4ccc(F)c(Cl)c4F)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: IHVMCASLVYXTQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 508.98, ALogP 4.05, HBA 8, HBD 2, PSA 90.46, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: LKIBLRWGJSMZPW-OVCLIPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 364.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.44
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C/C=C(\C)COC(=O)C=C(C)C
InChIKey: LQVFHCHIXRGDGH-LHHJGKSTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in insect cells using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 342.39, ALogP 3.8, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): Cc1ccc(-c2c(C(F)(F)F)nc3c(-c4ccc(C)cc4)cccc3c2-c2ccc(C)cc2)cc1
InChIKey: WAEBBEMGLHNURG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.53, ALogP 9.18, HBA 1, HBD 0, PSA 12.89, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccsc5)cc4c32)ccc1C
InChIKey: FJNULDLUBJRUJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.52, ALogP 5.7, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
InChIKey: BAILKEZVTQZRCF-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using ULight-poly GT as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by spectrophotometric method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 547.7, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.31
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CCC1
InChIKey: TXQNJYZTOAHJHZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.95, ALogP 4.29, HBA 8, HBD 1, PSA 109.6, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: BJQPVQHWOWXNKD-NPYZOWCXSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 22260 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1023.29
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells using [14C] oleic acid as substrate measured after 20 mins by phosphorimaging method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC4CC4)CC3)s2)cc1
InChIKey: SSSCMBMMNBOAGG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.61, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cl
InChIKey: IXCSTYGAWVVVNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 343.45, ALogP -0.42, HBA 6, HBD 2, PSA 82.11, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: BGBBFURFEHZTRD-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 using FLUOR DE LYS SIRT1 deacetylase substrate after 1 hr by fluorescence assay
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.35, ALogP 4.51, HBA 3, HBD 2, PSA 58.36, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
InChIKey: DROWJHQANCPGEH-VSWJUTGMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in appearance of oxidized TMPD using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.62, ALogP 1.2, HBA 12, HBD 5, PSA 190.04, QED 0.14
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(F)cc1
InChIKey: GWKHRTVSZLSEIP-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 2.23, HBA 5, HBD 2, PSA 99.07, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(CN3CCN(C)CC3)cc2c1)c1ccccc1
InChIKey: HJMRTMZSVDRNJY-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.62, ALogP 4.63, HBA 6, HBD 3, PSA 89.7, QED 0.25
Compound (SMILES): C#CCN(CC#N)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: ZKJXHUSCJMIHGM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.47, ALogP 0.97, HBA 7, HBD 2, PSA 94.69, QED 0.4
Compound (SMILES): CC(C)N(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: MOEVWTMNJQTKGX-RDGATRHJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.78
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C(C)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: XJZZLJBNEVIWCM-CKGACGKLSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59215
Assay: Inhibition of recombinant rat Gi coupled mGlu2 receptor expressed in CHO cells assessed as suppression of L-glutamate-induced decrease in cAMP level pretreated for 1 hr followed by L-glutamate/forskolin addition and measured after 30 mins by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 988.15, ALogP -0.01, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(OCC(F)(F)F)ccc2C1=O.[Br-]
InChIKey: OXDVLOBECZLLSJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 4147 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.5, ALogP 5.07, HBA 3, HBD 0, PSA 47.25, QED 0.36
Compound (SMILES): Cn1nc(Cc2ccccc2)c2c(=O)oc3ccccc3c21
InChIKey: KAGRONOWGSTYGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.27, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(Br)ccc2[nH]1
InChIKey: CYKQZXQSMNQYDL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 386.22, ALogP 4.69, HBA 3, HBD 2, PSA 53.84, QED 0.54
Compound (SMILES): COC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: LJJVPWDAZFWPED-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.23, ALogP 1.55, HBA 6, HBD 0, PSA 86.47, QED 0.62
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c3ccc(F)cc3c(=O)n(C)c12
InChIKey: XDFUKFMDLRMNOJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]progesterone from recombinant human GST-tagged PGR LBD (678 to 933 residues) expressed in baculovirus-infected insect cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.29, ALogP 4.45, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCC4)nc21
InChIKey: ZECLUEQHECZEQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 3.97, HBA 7, HBD 1, PSA 95.7, QED 0.51
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2)cc1
InChIKey: SNFXWOMCGKMJBQ-UCQKPKSFSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 5.99, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(-c3ccc(OC)cc3)ccc21
InChIKey: MAALAPNLDWSGJX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.5, ALogP 5.34, HBA 3, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: YOGQJMOYNJOFNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 410.87, ALogP 3.68, HBA 7, HBD 2, PSA 92.27, QED 0.66
Compound (SMILES): C#CCNC1CCc2c(OCCc3ccc(Cl)cc3)cccc21
InChIKey: KFTWXEOQAZNMRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.84, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O
InChIKey: VXGQJPIRSUOSOK-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 217.22, ALogP -0.33, HBA 4, HBD 3, PSA 109.85, QED 0.56
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIKey: FSVFCJMVSUKXLM-RWPYVKSISA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.59, ALogP 6.64, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: LIZMNDGATWWSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)cc3C(F)(F)F)c(Cl)c2)cc1
InChIKey: DSUHTCDYHNKKDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 663.2, ALogP 7.83, HBA 4, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H](C)N[C@@H](C)C3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: FQYCDBIRUYJZLI-HDICACEKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 496.64, ALogP 3.35, HBA 9, HBD 4, PSA 119.48, QED 0.39
Compound (SMILES): COP(=O)(CCOC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O)OC
InChIKey: XHISVNRSDKNPQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 393.29, ALogP 2.4, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: UASKPELCJPQDEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): CC(C)[C@H](N)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CWGQZOZRIOMZFO-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 321.3
Compound (SMILES): CC1=C(C)C(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C1
InChIKey: OZQNQMWPZQARPO-CJFMBICVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.67, ALogP 3.28, HBA 5, HBD 1, PSA 68.78, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CCC(=O)[C@@]3(C)CO)CO2
InChIKey: BWSROLQPRWNMCH-SFQQMKOASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(=O)O)C2.[Br-]
InChIKey: JRIRAJJTBLFVQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.91, ALogP 3.99, HBA 4, HBD 1, PSA 76.71, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: TYDGOTHRQPCXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 961.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.4, ALogP 1.91, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: VTNRKBDEFHTOLI-IUEZVBNUSA-N
Target: Caspase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P31944
Assay: Inhibition of human caspase 14 using Ac-WEHD-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 756.94, ALogP 1.11, HBA 9, HBD 3, PSA 185.97, QED 0.2
Compound (SMILES): Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: JOLXSDWLLOKVDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.47, ALogP 2.51, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): Cc1c2c(n(-c3ccc(CCCC(=O)O)cc3)c1C)CCC(F)(F)C2
InChIKey: KHIVNFYDMJKXOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.41, ALogP 4.63, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
InChIKey: KOIBWAYWUHFAPT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 418.41, ALogP 4.52, HBA 6, HBD 2, PSA 110.77, QED 0.49
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: IPRJHBGFROCBGZ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 590.63, ALogP 3.58, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)(F)F
InChIKey: MHLVHXTTZZBORB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 509.86, ALogP 7.1, HBA 4, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccco3)nn2)cc1
InChIKey: OCEBKVSIGPPSFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 318.31, ALogP 0.74, HBA 7, HBD 1, PSA 121.08, QED 0.71
Compound (SMILES): CN(CCCC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: ULOSXXAKRNHHEW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.83, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Br)c1)C1=C(CCCC1=O)N2
InChIKey: LBGBZNIPLODINR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.38, ALogP 5.87, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: CZLLAUVUPXQDEY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.46, ALogP 6.51, HBA 5, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N[C@@H]4CCNC4)nc3)cc2c1SCC
InChIKey: MQRALJYJKNFYFY-QGZVFWFLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.58, ALogP 4.27, HBA 8, HBD 2, PSA 85.37, QED 0.37
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIKey: YCXOHEXZVKOGEV-DNRQZRRGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 539.7, ALogP 2.31, HBA 7, HBD 2, PSA 81.17, QED 0.56
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: QQPRUHDPQBQAIQ-UMFSSWHCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: XFNZYXKVDFJAFI-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.91, ALogP 0.65, HBA 5, HBD 7, PSA 186.5, QED 0.19
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCC(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NBDPIMNYUGLNOV-GZBFAFLISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 341.41, ALogP -0.08, HBA 5, HBD 4, PSA 130.75, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PUMWMJFQZZVYPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2246.9 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.41, ALogP -0.59, HBA 8, HBD 3, PSA 158.88, QED 0.52
Compound (SMILES): COc1cc(NC2(c3ccccc3Cl)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIKey: WCGKAPLHVNBPKY-JWGURIENSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.04, ALogP 5.92, HBA 6, HBD 1, PSA 77.1, QED 0.3
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: ZPXHUZUXFHUXKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 75.46 nM (pChEMBL 7.119999885559082)
Descriptors: MW 655.7, ALogP 5.66, HBA 11, HBD 2, PSA 135.7, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SNTJQHCLAOASRU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 773.31, ALogP 7.32, HBA 11, HBD 6, PSA 191.87, QED 0.07
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(F)c5O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: XSYSZSQGLRMKHF-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.52, ALogP 4.75, HBA 8, HBD 3, PSA 113.13, QED 0.32
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: GKYUYTZDIJOGKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.96, ALogP 2.16, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3cccc(F)c3)C=C1C(C)=O)C2=O
InChIKey: FSRCSQIYHAMNKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.5, ALogP 5.09, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCc2cccnc2)s1)NO
InChIKey: DGKUZYZFJOZWGX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 485.59, ALogP 4.07, HBA 7, HBD 3, PSA 107.45, QED 0.19
Compound (SMILES): O=C(c1cc(Cc2ccc(F)cc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: SDHXQALTNKXTMI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.39, ALogP 3.98, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Nc1cccc(Nc2nc3ccccc3nc2C(=O)[O-])c1.[K+]
InChIKey: CUEALKAWATXLFP-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) expressed in bacterial expression system using histone H3 peptide as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 2.65, HBA 5, HBD 3, PSA 101.13, QED 0.64
Compound (SMILES): CCCCCCCCC(=O)c1cccc(O)c1-c1cc2c(C(=O)CCCCCCCC)cccc2o1
InChIKey: RWTGIYYLAPLYAR-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by luminescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.68, ALogP 9.67, HBA 4, HBD 1, PSA 67.51, QED 0.15
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1
InChIKey: BKVJIBAADPVALB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.4, ALogP 4.51, HBA 5, HBD 2, PSA 90.28, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: NJJXBQAWUZTEGD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 302.53
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: KYNSNNQVXCQJPO-XAGTVPJJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 568.5, ALogP 6.64, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIKey: SCFBGVNONQUTPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 730.68
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: ZRVDQAWETVMTBF-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 31.12 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.59, ALogP 4.38, HBA 5, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): COc1ccc(C(=O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: RRMZLAPWHMMVCV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 413.51, ALogP 4.13, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC
InChIKey: DCVDIUDYOUIQBI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.54, ALogP 4.7, HBA 8, HBD 2, PSA 107.49, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: ZCPYGPOWCHKHAR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.35, ALogP 3.08, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): C#CCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LVRTVCFAWJLSPS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.41, ALogP 0.69, HBA 6, HBD 3, PSA 79.69, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: OKFLBAVQKOJGFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 309.37, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: XQXWVVKTZURFKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.21, ALogP 4.81, HBA 6, HBD 2, PSA 71.96, QED 0.66