lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JQNQPKBBTGNLPM-VTWSTLNFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1173.39
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-GUYCJALGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2
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: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.6, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.61
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-RXRalpha and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in interaction with RXRalpha by beta-galactosidase reporter gene based mammalian two-hybrid assay
Measurement: EC50 > 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
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 PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 742.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 498.65, ALogP 3.95, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MBFRPRCYZAVISU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of GST-tagged human CDK8/CycC (04 to 109 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)c1
InChIKey: GCKHOBJYZJZSLT-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 = 299.5 nM (pChEMBL 6.519999980926514)
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: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.96, ALogP 5.07, HBA 3, HBD 3, PSA 94.02, QED 0.4
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ncccc5F)[nH]c4c3)nc12
InChIKey: POCNJEYXZOYKRH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
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), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human 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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.68, ALogP 6.22, HBA 7, HBD 1, PSA 101.21, QED 0.26
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 462.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.44
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccsc5)cc4c32)ccc1C
InChIKey: FJNULDLUBJRUJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK 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 = 342 nM (pChEMBL 6.46999979019165)
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 T790M mutant (unknown origin) preincubated for 10 mins followed by TK substrate-botion addition measured after 1 hr by spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.7, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.31
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cl
InChIKey: IXCSTYGAWVVVNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 126.5 nM (pChEMBL 6.900000095367432)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using FLUOR DE LYS as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.35, ALogP 4.51, HBA 3, HBD 2, PSA 58.36, QED 0.46
Compound (SMILES): C#CCN(CC#N)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: ZKJXHUSCJMIHGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
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(s) subunit alpha isoforms XLas (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JWF2
Assay: Inhibition of Gs coupled adrenergic beta2 receptor in HEK293 cells assessed as reduction in isoproterenol-induced cAMP production pretreated for 1 hr followed by isoproterenol addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 988.15, ALogP -0.01, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): Cn1nc(Cc2ccccc2)c2c(=O)oc3ccccc3c21
InChIKey: KAGRONOWGSTYGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 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 recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.22, ALogP 4.69, HBA 3, HBD 2, PSA 53.84, QED 0.54
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: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Antagonist activity at human RORbeta1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.29, ALogP 4.45, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2)cc1
InChIKey: SNFXWOMCGKMJBQ-UCQKPKSFSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O
InChIKey: VXGQJPIRSUOSOK-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 217.22, ALogP -0.33, HBA 4, HBD 3, PSA 109.85, QED 0.56
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta 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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse CD positive T cells assessed as inhibition of Th17 cell differentiation by measuring 1L-17 release after 3 days by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.64, ALogP 3.35, HBA 9, HBD 4, PSA 119.48, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: UASKPELCJPQDEL-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CWGQZOZRIOMZFO-LLVKDONJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2321 nM (pChEMBL 5.630000114440918)
Descriptors: MW 321.3
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 NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.7
Compound (SMILES): Cc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: TYDGOTHRQPCXRT-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 measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
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: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 756.94, ALogP 1.11, HBA 9, HBD 3, PSA 185.97, QED 0.2
Compound (SMILES): Cc1c2c(n(-c3ccc(CCCC(=O)O)cc3)c1C)CCC(F)(F)C2
InChIKey: KHIVNFYDMJKXOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 590.63, ALogP 3.58, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccco3)nn2)cc1
InChIKey: OCEBKVSIGPPSFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 341.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.31, ALogP 0.74, HBA 7, HBD 1, PSA 121.08, QED 0.71
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), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.38, ALogP 5.87, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N[C@@H]4CCNC4)nc3)cc2c1SCC
InChIKey: MQRALJYJKNFYFY-QGZVFWFLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 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 = 370 nM (pChEMBL 6.429999828338623)
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: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
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: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.91, ALogP 0.65, HBA 5, HBD 7, PSA 186.5, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PUMWMJFQZZVYPO-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 375.41, ALogP -0.59, HBA 8, HBD 3, PSA 158.88, QED 0.52
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 G1202R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.96, ALogP 2.16, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): Nc1cccc(Nc2nc3ccccc3nc2C(=O)[O-])c1.[K+]
InChIKey: CUEALKAWATXLFP-UHFFFAOYSA-M
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/CyclinT expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK 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: Competitive 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 Lineweaver-Burk plot analysis
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 3465 nM (pChEMBL 5.460000038146973)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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/goose/Guangdong/SH7/2013(H5N1)) 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 = 599.17 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.59, ALogP 4.38, HBA 5, HBD 4, PSA 99.69, QED 0.39
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 MB-COMT (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 4327 nM (pChEMBL 5.360000133514404)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 17800 nM (pChEMBL 4.75)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 380.21, ALogP 4.81, HBA 6, HBD 2, PSA 71.96, QED 0.66
Compound (SMILES): C/C(=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CC1
InChIKey: FFDARHATSKPIMY-SXGWCWSVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 302.36, ALogP 3.92, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: QAGWEHWRYBCHRQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 365.48, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: VULGUOVYKQGGKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.92, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: FDKDOHYGEOEKBT-SFHVURJKSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.54, ALogP 2.57, HBA 7, HBD 3, PSA 141.06, QED 0.51
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
InChIKey: AWNCAUIWMWPQMB-WOEDLXMYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation counting method
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 551.58, ALogP 6.93, HBA 5, HBD 1, PSA 112.36, QED 0.11
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](N)C3)nc(N)c2cc1OC
InChIKey: NZORUWSOGKMFNY-SECBINFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 1.16, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1
InChIKey: IFHBPTUQPBCQRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C1C2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1CCOc2ccccc21
InChIKey: OZPZCETZTBBQBO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Covalent inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.89, ALogP 2.74, HBA 6, HBD 0, PSA 82.63, QED 0.66
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: VPVXEPWFTGBGGT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.54, ALogP 3.41, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: ZJIJGQSUYGWVGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Antagonist activity at human RORbeta1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.27, ALogP 4.3, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): CSC1=N/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1C
InChIKey: QDRIEIXVKFKNBJ-BOPFTXTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.45, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): C#CCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: YOAVJTVQKGOTMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.49, ALogP 1.81, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1ccc(F)c(F)c1
InChIKey: FICBCKOSWMLHMT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 16.55 nM (pChEMBL 7.78000020980835)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CBr)cc1
InChIKey: DWULTEDLARRCDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 319.3 nM (pChEMBL 6.5)
Descriptors: MW 373.13
Compound (SMILES): CCN1CCN(c2nc(C)nc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: XWYLNWVTWBTYTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Neutral antagonist activity at human CB2 assessed as inhibition of WIN552122-induced suppression of cAMP formation preincubated for 15 mins followed by forskolin addition for 30 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.85, ALogP 3.39, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): COc1ncccc1CN[C@@H]1[C@H]2Cc3ccccc3[C@H]21.Cl
InChIKey: YFQQZGBDJKZUTB-FUQNERGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC[C@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
InChIKey: YPLCBNLGVGQEFT-ZPZUNKDASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: PZOTXFWHDNDOQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.57, ALogP 1.43, HBA 6, HBD 4, PSA 130.75, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)C
InChIKey: JQMRBQCVOQBYQU-BANKALSUSA-N
Target: C-C chemokine receptor type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P46092
Assay: Antagonist activity at human CCR10 expressed in human U2OS cells assessed as inhibition of CCL27-induced beta-arrestin recruitment pre-incubated for 30 mins before CCL27 stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 742.92, ALogP 0.72, HBA 9, HBD 3, PSA 185.97, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1
InChIKey: JEKKOJCVVWFSED-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 425.49, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.4
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OBDALOKUUNSYAK-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human 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 = 100 nM (pChEMBL 7)
Descriptors: MW 414.91, ALogP 4.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: DKBVGCBQEPRZDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.4, ALogP 3.1, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)cc3)cc2n1
InChIKey: ARRBRFCSDAQTRB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.37, ALogP 5.54, HBA 5, HBD 3, PSA 110, QED 0.32
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-LJQANCHMSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-QFIPXVFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F
InChIKey: GREQBABHNZHCOV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.64, ALogP 4.52, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: KQXLDCJHTCXEGO-HIXSDJFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.42, ALogP 3.39, HBA 6, HBD 2, PSA 118.69, QED 0.37
Compound (SMILES): Nc1nc(NCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: NATVMWFSRHVEGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 313.34, ALogP 3.13, HBA 8, HBD 2, PSA 103, QED 0.6
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2.O=C(O)c1ccccc1O
InChIKey: IURNUQXLRLZNBM-YLAFAASESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human brain cortex AChE
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Cl)cc2)cc1
InChIKey: SFWIHNHXPKXHSQ-NJNXFGOHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 478, ALogP 3.59, HBA 6, HBD 2, PSA 118.69, QED 0.4
Compound (SMILES): CN1CCC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SFLYRZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-QGZVFWFLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): Cc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: NYFSUUCVQJLVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 188.23, ALogP 2.11, HBA 3, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): COc1cc2ccn(CCCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: TWIPDOQQXDCJOF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC8 (1 to 377 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 541.65, ALogP 5.31, HBA 8, HBD 3, PSA 120.28, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: JAGFPSIPGFTGJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67