lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1Br
InChIKey: AROXJWNWANVMKG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.76, ALogP 5.16, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): Cn1ncc2cc(-c3cnccc3/C=C/C(=O)N3CCOCC3)ccc21
InChIKey: DOKRAJGMJTUJLE-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 355.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.41, ALogP 2.51, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UEOWYYUEZMIHPR-IAISPAPOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 37.38 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3086.44
Compound (SMILES): C=CC(=O)Nc1cc(CCN(C)C)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: CTQSZJDXBBEOQS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 580.52, ALogP 6.9, HBA 7, HBD 2, PSA 88.61, QED 0.2
Compound (SMILES): COc1cc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc(OC)c1OC.Cl
InChIKey: NCQMDRJMSUREPT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 442.51, ALogP 2.9, HBA 7, HBD 4, PSA 113.04, QED 0.38
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: KRMPODQFMDXWMT-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 504.57, ALogP 4.73, HBA 4, HBD 3, PSA 54.53, QED 0.37
Compound (SMILES): C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@]2(C)C[C@H](OC(C)=O)[C@@H]31.[Na+]
InChIKey: VLEVAPPXDMNRHP-QJKXBNOXSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2 in mouse NIH/3T3 cells assessed as reduction of VEGF-stimulated phosphorylation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1179.34
Compound (SMILES): Cc1ccc(Sc2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: YKVPAIYHDJLFEJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.02, ALogP 7, HBA 4, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c(=O)oc12
InChIKey: DOLJMUVMVVSXRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 400.3, ALogP 2.37, HBA 8, HBD 4, PSA 180.21, QED 0.22
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2oc1=O
InChIKey: CXEHNXFCEBAZQX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 482.5, ALogP 3.7, HBA 10, HBD 1, PSA 115.38, QED 0.3
Compound (SMILES): Cc1ccc([Te]CC(O)C[Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KUEXWKPTLXTQDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.96
Compound (SMILES): O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIKey: UCDYNGLJIDIKMB-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.43, ALogP 2.21, HBA 6, HBD 2, PSA 83.92, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)NC(Cc3cccc4ccccc34)(c3ccccc3)C2=O)cc1
InChIKey: YOKVUUNPFINFHE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.51, ALogP 4.15, HBA 4, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): COc1cccc(OC)c1-n1c(C2CCCC2)nc(=O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c1O
InChIKey: HPQYDENIDXYUIF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.59, ALogP 4.32, HBA 8, HBD 1, PSA 107.72, QED 0.52
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNCCNS(C)(=O)=O
InChIKey: XIYNVYMSOIQZSL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 503.02, ALogP 4.09, HBA 6, HBD 2, PSA 85.89, QED 0.43
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCn1cc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nn1
InChIKey: KTUJVDLCZLHRLE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by absorbance method
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 445.35, ALogP 1.14, HBA 12, HBD 1, PSA 207.05, QED 0.37
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1
InChIKey: FNHPSIAGJOGIQE-WUFINQPMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 442.6, ALogP 4.3, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): CN(C)CC[C@@H]1CCC[C@H](c2ccccc2)O1
InChIKey: ULKYOIBWCPDIQY-LSDHHAIUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 233.35, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)CCCCCCC
InChIKey: VKSNRODYMSAJFS-LAHJTLFJSA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Non-competitive inhibition of recombinant ASAH2 stably over expressed in human A-375 cell lysate using RBM14C24 as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.67, ALogP 7.08, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CS(=O)(=O)c1cccc([C@H]2CN(CC(F)(F)F)CC[C@@H]2Oc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2F)c1
InChIKey: GIAWKLRZNOQBJG-XLIONFOSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 623.6, ALogP 4.5, HBA 7, HBD 1, PSA 105.67, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1
InChIKey: STCMNOSCKSMKAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 180.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)nc4)c(F)cc3O[C@@H]12
InChIKey: BTKRYFYNWYZUAN-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell manual patch clamp assay
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 382.35, ALogP 1.93, HBA 6, HBD 1, PSA 104.55, QED 0.87
Compound (SMILES): C[C@@H]1CCC(=O)NC(C(=O)NCCS(=O)(=O)O)CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)n2cc(nn2)CO[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
InChIKey: IWGYCQIGEMTISK-KKDXBGNISA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 20 % FBS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1023.44
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)(F)F)C1
InChIKey: GTCBPUDKPAGUQX-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 450.47, ALogP 3, HBA 8, HBD 1, PSA 93.76, QED 0.62
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQGCMEZMOMITNW-PQRPKFJBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 727.86, ALogP 5.27, HBA 7, HBD 5, PSA 174.87, QED 0.07
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnnc1
InChIKey: RITWWXCHWJMZGO-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.39, ALogP 2.46, HBA 5, HBD 2, PSA 90.13, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(OC(F)(F)F)c1
InChIKey: DWOOHUUSMWIMQY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.38, ALogP 4.68, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3F)n2)cc1
InChIKey: QPKVDKXOGMODLR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.38, ALogP 4.35, HBA 5, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: NXBDRBOMJMIFCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.43, ALogP 4.16, HBA 5, HBD 0, PSA 39.82, QED 0.4
Compound (SMILES): COC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: BMQZDSHUDJGVII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 580.5, ALogP 3.6, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2o1
InChIKey: IWQSFILCQBTRKR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 269.26, ALogP 3.1, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)c(C)cn4C)CC2)cc1
InChIKey: IDNUPIYXHUTZMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.51, ALogP 3.08, HBA 4, HBD 1, PSA 57.58, QED 0.68
Compound (SMILES): Cn1ccc(-c2cnc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4F)cc3n2)n1
InChIKey: NARCTIYPIJSOJN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNFalpha-induced IKKbeta mediated NF-kappaB activation in human Pancreatic cancer cells by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 430.37, ALogP 4.83, HBA 5, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2(C)CC2)nn1C1CCCC1
InChIKey: IJRMHTGZAVAGLH-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.73, ALogP 4.72, HBA 7, HBD 2, PSA 97.72, QED 0.4
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: DAIFFNCOIUBILX-KASJINIESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 921.2, ALogP 7.76, HBA 8, HBD 2, PSA 123.76, QED 0.14
Compound (SMILES): CCCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: GFUNNZASVIQPGL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.4, ALogP 3.6, HBA 6, HBD 2, PSA 93.84, QED 0.61
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NBSPIYLVJWAETB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)CC4CCN(C)CC4)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: LAPPKEKKVUXSCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 614.68, ALogP 4.83, HBA 9, HBD 2, PSA 127.56, QED 0.28
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccnc5[nH]ccc45)ccc3C2=O)c1
InChIKey: QSNGYDDKKPBORF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): OCCCNc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
InChIKey: IYAHXWISRXPDBA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.8, ALogP 3.82, HBA 5, HBD 3, PSA 70.07, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: RBBYYHZBGMYZJC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.48, ALogP 4.44, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): OC[C@@H](O[C@H]1CCCN(Cc2ccccc2Cc2nnco2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: WJEJYZMDGRXRFJ-GKRYNVPLSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 538.48, ALogP 6.42, HBA 6, HBD 1, PSA 71.62, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1
InChIKey: BNAKUNINWOCARC-ZHZULCJRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.41, ALogP 3.43, HBA 5, HBD 1, PSA 66.82, QED 0.71
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C(F)(F)[C@@H]1O
InChIKey: AAEANDDXPXVQBS-LSBZLQRGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 508.51, ALogP 0.97, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)C[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)nn1
InChIKey: XGFCNJXKMJWZAX-MHZLTWQESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 608.54, ALogP 5.88, HBA 6, HBD 2, PSA 102.44, QED 0.18
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: CTEPQURVBGQIEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 3067 nM (pChEMBL 5.510000228881836)
Descriptors: MW 548.59, ALogP 4, HBA 6, HBD 3, PSA 116.32, QED 0.37
Compound (SMILES): Cn1c(Cl)cnc1CN(Cc1ccccc1)c1ccc2sncc2c1
InChIKey: CPTNKPNRRSCASM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 368.89, ALogP 4.89, HBA 5, HBD 0, PSA 33.95, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1c[nH]c2cccc(Br)c12
InChIKey: AAGWZGZFZQICGA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.32, ALogP 4.68, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(CN2C=Nc3cc(NCCN4CCCCC4)ccc3C2O)CC1
InChIKey: IIGSQNKQMCAVJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 36950 nM (pChEMBL 4.429999828338623)
Descriptors: MW 519.69, ALogP 3.54, HBA 7, HBD 3, PSA 91.64, QED 0.47
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1ccncc1
InChIKey: ZCMIRKKNIABCII-WNRNVDISSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.42, ALogP 1.34, HBA 5, HBD 2, PSA 89.55, QED 0.84
Compound (SMILES): Cc1nc2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: FNEOJZBGVQXWOO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.77, ALogP 6.53, HBA 6, HBD 2, PSA 75.34, QED 0.3
Compound (SMILES): NCc1ccc(-c2ccc(NCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: PODRRBMQJAFUCL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.56, ALogP 3.74, HBA 5, HBD 4, PSA 88.99, QED 0.48
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1cccs1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: WGKUZJVVULIQQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.32, ALogP 3.02, HBA 7, HBD 2, PSA 135.02, QED 0.41
Compound (SMILES): Cl.Nc1ccc(S(=O)(=O)NCc2ccccc2)c2ccccc12
InChIKey: WDQBWTMFFHRNCD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): COc1cc(C(C)=O)ccc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIKey: CPKHFDUWBPMNGB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.35, ALogP 1.78, HBA 9, HBD 1, PSA 116.68, QED 0.62
Compound (SMILES): O/N=C(/NCc1ccc(F)c(Cl)c1)c1ccc2occc2c1
InChIKey: XAUUAQHTIVABIS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.74, ALogP 4.15, HBA 3, HBD 2, PSA 57.76, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(F)c(Cl)cc32)cc1
InChIKey: PZACMBRKMPZKSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 1865 nM (pChEMBL 5.730000019073486)
Descriptors: MW 334.78, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C(NC[C@H](O)CO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: LZPRKXAUCQPXJS-IBGZPJMESA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.47, HBA 5, HBD 3, PSA 85.69, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ncccc1CN
InChIKey: UXPUENWAPGSUFB-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.61, ALogP 2.94, HBA 6, HBD 3, PSA 130.31, QED 0.47
Compound (SMILES): COCn1cnc2c(-c3nc4c(s3)CCCC4)cc(C)cc2c1=O
InChIKey: XQORLZMWXVDZEY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 341.44, ALogP 3.31, HBA 6, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(F)cc(F)c2)o1
InChIKey: VWKJMXOQVCLBAD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.3, ALogP 4.3, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
InChIKey: JAHCCHSUMAYTQT-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.52, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCN(C)CC1)c1cc(C)ccc1N2
InChIKey: CDDYFHPTUHQESK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human D1 receptor expressed in CHO cells assessed as inhibition of dopamine-induced calcium accumulation
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.44, ALogP 4.74, HBA 3, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cc4[nH]cnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1
InChIKey: SYCWROXQFOZKET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 574.69, ALogP 6.39, HBA 6, HBD 3, PSA 112.24, QED 0.22
Compound (SMILES): CN1Cc2cc(-c3ccc(N[C@H]4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)ccc2C1=O
InChIKey: ORKILARELKPWKO-XVAYZXCPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 447.58, ALogP 3.28, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccco3)c2[nH]1
InChIKey: MYSGPPTYCZUOIA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 291.31, ALogP 3.26, HBA 4, HBD 1, PSA 63.3, QED 0.62
Compound (SMILES): CCCNC(=O)/N=C(\N)Nc1cccc(-c2csc(N)n2)c1
InChIKey: QAMVPRDOVPKGPL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.41, ALogP 2.24, HBA 4, HBD 4, PSA 118.42, QED 0.51
Compound (SMILES): COCCNC(=O)C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1
InChIKey: IZYNODDOQNUMHU-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 555.72, ALogP 3.81, HBA 8, HBD 2, PSA 106.95, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(-c3cccs3)cc2)cc(C)c1O
InChIKey: WYANTWYCXMAWEF-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.44, ALogP 5.63, HBA 3, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: CVXPBJRDDBVBGD-WBKROQAHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 1016.28
Compound (SMILES): O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1C1CC1
InChIKey: IDKJYWWTGIDTLE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.43, ALogP 3.25, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2ccccc12
InChIKey: ZGTKBCRXUMJCPQ-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.45, ALogP 3.87, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)nc2)cc1
InChIKey: QGBBSWMYCDVRLB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.59, ALogP 3.94, HBA 7, HBD 2, PSA 95.18, QED 0.55
Compound (SMILES): Cn1ncc2c1CNC(=O)C1N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C2C13
InChIKey: XYQAWUHJXRFHIR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.44, ALogP 0.71, HBA 8, HBD 2, PSA 96.14, QED 0.74
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@H](O)C[C@@H]32)cc([C@@H](C)c2ccccc2)n1
InChIKey: SBICOINJVJVSIX-YZKGYFAASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 2.09, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(Cl)cc3F)n2)CC1
InChIKey: TWNUOOXNMMOWRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 23.41 nM (pChEMBL 7.630000114440918)
Descriptors: MW 377.82, ALogP 4.53, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)CCc1ccccc1C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIKey: ZRDLVYORZVQDQA-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 367.4, ALogP 4.05, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): Cc1ccc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2C)cc1C(F)(F)F
InChIKey: DZNYSUAYYYKYMZ-NBIFXARBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.45, ALogP 2.31, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): Cc1ccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: BQDQAANREQWFDJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 380.49, ALogP 3.58, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2ccc(Cl)cc2)o1
InChIKey: IJRRPKHAQDZDLL-RCBQFDQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.89, ALogP 3.48, HBA 4, HBD 3, PSA 91.57, QED 0.71
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: HMYAQJLNGLKUNK-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 654.88, ALogP 5.81, HBA 6, HBD 5, PSA 149.34, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: LHCVYRRUPXSGPN-HYUHYZIDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2191.78
Compound (SMILES): N#Cc1cnc(NCc2cncnc2OCC(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: ZLGMCAODGHZKDH-GASCZTMLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.42, ALogP 2.71, HBA 8, HBD 3, PSA 115.98, QED 0.62
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cccnc4)c(=O)n3c2)c1
InChIKey: DPINGJJQGSAURD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.55, ALogP 3.91, HBA 8, HBD 1, PSA 80.99, QED 0.41
Compound (SMILES): COc1ccc(C(=O)O)cc1OC[C@H](C)Oc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: MMAUJIFOEHPQTP-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2cc3nc(C(O)c4c(F)cccc4F)nn3c(N)n2)c1F
InChIKey: PSIZASRGFVKTTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of L0058RED from adenosine A2A receptor (unknown origin) in Tag-lite labeled cells measured after 45 mins by fluorescence based HTRF assay
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 396.33, ALogP 2.74, HBA 7, HBD 2, PSA 113.12, QED 0.55
Compound (SMILES): COc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIKey: WMYCQAURMBEKQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 488.54, ALogP 3.9, HBA 8, HBD 3, PSA 106.61, QED 0.38
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cccc3c(N)cccc23)cc1.Cl
InChIKey: WSPZIYKXTCUTQP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.42, ALogP 2.91, HBA 4, HBD 2, PSA 81.42, QED 0.7
Compound (SMILES): Cc1cn(C2CCN(Cc3cncc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: CIVCDVXSYVWNOK-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.46, ALogP 3.77, HBA 7, HBD 1, PSA 89.45, QED 0.58
Compound (SMILES): O=C(NC1(c2nc(CO)cs2)CCNCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: BYGCDMVZYYLCCB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 450.49, ALogP 3.66, HBA 5, HBD 4, PSA 90.04, QED 0.48
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1
InChIKey: UHHNLJHQYLBBSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 451.59, ALogP 5.6, HBA 5, HBD 0, PSA 41.74, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)c2ccc(C(F)(F)F)cc2F)nc1-c1cnn(C(C)C)c1
InChIKey: WDGKSOXANHRKNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 25.09 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.52, ALogP 6.33, HBA 6, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): Nc1ccc(-c2nn(CCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: WRIUYJHVDGONEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 0.73, HBA 9, HBD 4, PSA 157.86, QED 0.29