lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](c1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1)C(F)(F)F
InChIKey: JQZZMLROBKQJFL-KRWDZBQOSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.35, ALogP 5.6, HBA 3, HBD 2, PSA 59.63, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1-c1ccccc1
InChIKey: YKXRPQKGOAZEFQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.33, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCO
InChIKey: VTLMSTOSCRXICB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as increase in NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent based cAMP Hunter assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 414.51, ALogP 1.91, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIKey: IWMOTEAUMWYIDT-SONIDQRYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgamma Assay: The RORγ assay system was purchased from Indigo Biosciences. This nuclear receptor assay utilizes a human cell line that has been engineered to express a hybrid form of the Human RAR-related Orphan Receptor Gamma (RORγ) at high levels. The N-terminal DNA binding domain (DBD) of the native RORγ receptor was substituted with the yeast GAL4-DBD to generate the GAL4-RORγ hybrid nuclear receptor. The reporter cell line is transfected with a plasmid that encodes the beetle luciferase gene under the control of the GAL4 upstream activating sequence (UAS). GAL4 binds to the UAS and increases transcription of downstream target genes. The GAL4-RORγ hybrid is constitutively active; therefore, the principle application of this reporter assay system is to screen test compounds to quantify inverse-agonist activities against human RORγ. To assess the RORγ inverse-agonist activity of the test compounds, reporter cells were plated in white 96-well plates in triplicate and were treated with DMSO (vehicle) or test compound (concentration ranges of 0.4-200 nM or 2-1000 nM) at 37° C. with 5% CO2 in a humidified atmosphere for 23 hours. After this incubation, luciferin was added to the wells and luciferase activity was determined by measuring the luminescence signal using a BMG Pherastar microplate reader. Viability was determined using the Live Cell Multiplex Assay (Indigo Biosciences). Values from test compound samples were normalized to those from DMSO-treated samples. Data were analyzed using GraphPad Prism version 6.00 for Windows (GraphPad Software, La Jolla Calif. USA). A non-linear regression analysis with log (inhibitor) vs. normalized response using a variable slope was applied to fit the data and determine the IC50 values for inhibition of RORγ and cell viability.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.47, ALogP 4.91, HBA 5, HBD 0, PSA 79.53, QED 0.58
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: WMIVISJOMKDPGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1C[C@H](C)O[C@@H](C)C1
InChIKey: WCFUZKVSNQNKIS-SFTDATJTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 650.27, ALogP 4.63, HBA 10, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: VFRDIONMKSWHLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): O=C(O)C(=O)Nc1ccc(/C=C\c2ccccc2)cc1
InChIKey: OTGXVFHPSDRWPP-SREVYHEPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.28, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2nnn(Cc3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: GNAPCWKTAGCIKW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 78.01 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.56, ALogP 4.6, HBA 7, HBD 2, PSA 105.31, QED 0.43
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: KTHFYGORXCBACY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.52, ALogP 5.13, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: HPIKHGXRCDJEKT-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase assessed as inhibition of PL-mediated DDAO-ol hydrolysis by measuring inhibition constant using DDAO-ol as fluorescent substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.11, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: WNZQAOBMUCPMFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.39, ALogP 2.35, HBA 5, HBD 1, PSA 79.6, QED 0.87
Compound (SMILES): CC1Cc2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: WMKQOCDZQCICSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.74, ALogP 3.33, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1Cl
InChIKey: FZJUTIFRBRKVOM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.92, ALogP 5.92, HBA 5, HBD 2, PSA 53.08, QED 0.56
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1-n1cccn1
InChIKey: ZVDDZDATCIKPCU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 603.13, ALogP 4.36, HBA 10, HBD 2, PSA 135.52, QED 0.32
Compound (SMILES): CN1CCN(C(=O)C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: LADNIQDSVGFHIP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.78, ALogP 1.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKAQPLPTEMRXQC-CQZYUETHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine human kappa opioid receptor expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 1295.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCNCC3)nc12
InChIKey: SQHSDIUUVPLPDO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by alphaLISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UJZNKWHHQIIKBC-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.65, ALogP 4.01, HBA 6, HBD 0, PSA 56.75, QED 0.43
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JNLSRHMNMMIQOM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: QKAXNCJSCUTXKM-MLTXWXQLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 6 hrs in absence of actin polymerization inhibitor cytochalasin D by ELISA
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): CCN(CCCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OYGHKCXDQJIARA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.54, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): c1cc2c3c(c1)C1(CCOCC1)CN3CCNC2
InChIKey: LWLUPFMXFCARAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.34, ALogP 1.66, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)NC1CC1
InChIKey: XYBONUYZXAAEMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 377.45, ALogP 3.73, HBA 5, HBD 2, PSA 81.07, QED 0.73
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-WMZOPIPTSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by alphaLISA
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: RCOKPKGAYZZBIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3153.7 nM (pChEMBL 5.5)
Descriptors: MW 491.7, ALogP 4.57, HBA 5, HBD 1, PSA 96.85, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NQJCDDPQQXUUFZ-FSJACQRISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2cncn2C(C)C)n1
InChIKey: FDGHCHUHLVBKLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 340.39, ALogP 2.52, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)n1
InChIKey: YJUANBRSJHPDHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged human FGFR1 cytoplasmic domain (398-822 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 581.75, ALogP 2.88, HBA 11, HBD 3, PSA 127.85, QED 0.33
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IFSRJMZEFUIGLT-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 649.63, ALogP 7.57, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1
InChIKey: QIYVMALHVPUOMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 1, PSA 81.51, QED 0.72
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): COc1cccc(-n2cc(COc3ccc(/C=C/C(=O)O)cc3OC)nn2)c1
InChIKey: LEGYYUZEBYXXBL-VQHVLOKHSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KGOBQPRGWBIPOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1105.5
Compound (SMILES): N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: ZJIPUHBJFPJUGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.42, ALogP 2.34, HBA 6, HBD 1, PSA 103.39, QED 0.74
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOPGEUVVFSVDCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1185.57
Compound (SMILES): CC(C)CCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: AWQWORNBPXKLGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to PDE5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.46, ALogP 4.03, HBA 6, HBD 2, PSA 80.28, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OSRSLXKXTGQYBB-RQGJNHQESA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 2.44, HBA 6, HBD 4, PSA 120.58, QED 0.43
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: SIPQDBCPJNBECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 819.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 558.75, ALogP 3.95, HBA 5, HBD 2, PSA 109.73, QED 0.24
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-NDYRHZEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YVVFRNAKGDTZMK-YCBFMBTMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 569.63, ALogP 5.64, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): COc1ccc(CCC(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: URUCSUZSWBFURE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.38, ALogP 2.56, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RRTQSEOTMDLATK-PZBSVLGOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 791.96, ALogP -1.02, HBA 9, HBD 14, PSA 345.33, QED 0.03
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: SBWADSMGGCCSJS-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 435.53, ALogP 4.09, HBA 6, HBD 1, PSA 81.51, QED 0.67
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CC2)cc1
InChIKey: BXIUCNAFVDGKMK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3197.7 nM (pChEMBL 5.5)
Descriptors: MW 562.45, ALogP 8.4, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1162.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: GOKOILBJPWVKQU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(Cl)c2)nn1
InChIKey: CJTWCAMRJRFHPC-SOFGYWHQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.81, ALogP 3.61, HBA 6, HBD 1, PSA 86.47, QED 0.63
Compound (SMILES): CC(=O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUFVXOVMYMHJAF-UHFFFAOYSA-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 cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 404.53, ALogP 3.99, HBA 4, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: NJFZVTRBFOQANG-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.49, ALogP 3.13, HBA 7, HBD 4, PSA 103.58, QED 0.45
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O
InChIKey: QPWBCOAIDJEJNY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 682.66, ALogP 6.8, HBA 7, HBD 0, PSA 93.97, QED 0.18
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: XMNISQQDQQVTBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of full length human N-terminal GST-tagged TNKS1 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.53, ALogP 2.97, HBA 6, HBD 1, PSA 78.53, QED 0.48
Compound (SMILES): CCc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1cc(OC)c(OC)c(OC)c1
InChIKey: KRIRFYZUIOAJKT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 433.55, ALogP 4.41, HBA 6, HBD 1, PSA 55.85, QED 0.6
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIKey: ULVBVRHTPUIWJF-INIZCTEOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): C[C@]1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC[C@H](C(=O)O)CC1
InChIKey: IQMRENBCQAZPJJ-IOHSOSRPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Agonist activity at RORgammat in mouse whole blood assessed as induction of IL-17A expression
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 691.72, ALogP 7.06, HBA 5, HBD 1, PSA 100.98, QED 0.21
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: NKXKKEVFDGFYIA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 60 mins by automated cell imaging analysis
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 676.93, ALogP 6.74, HBA 7, HBD 2, PSA 77.79, QED 0.05
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: BQEZKZWQQNTWBH-YPAAYVHUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 406.57, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZTHXXPRDWPPMMG-CDZRAOLRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(F)cc2)nn1
InChIKey: RIIUDBZAFOJISA-YCRREMRBSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1cccc(Cl)c1
InChIKey: MJMUELXVFSQRCM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.83, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): Nc1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: MSRIVTNRWJMTIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.53, ALogP 2.64, HBA 9, HBD 2, PSA 96.84, QED 0.49
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: OTQDNDSRKHPIFJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.34, ALogP 5.95, HBA 2, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cn[nH]c4)cc3)CCCCC2)cc1
InChIKey: CWMHAEARRTUTJU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.47, ALogP 4.04, HBA 4, HBD 4, PSA 107.11, QED 0.38
Compound (SMILES): FC(F)(F)CC1CN2CCNCc3cccc1c32
InChIKey: RJTYUQILGKNDIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.27, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)c12
InChIKey: OWAGRTBSGRSEOG-NHCYSSNCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.64, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCc5ccc6ccccc6n5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SAUNKPLTNFEVKR-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 628.17, ALogP 7.58, HBA 6, HBD 1, PSA 67.71, QED 0.21
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12
InChIKey: HMUYSTSHIXJVRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate incubated for 60 mins in presence of ATP at Km concentration by LANCE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CCC#N)CC3)c12
InChIKey: YAFSTBFCDFDTKH-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.36, ALogP 3.14, HBA 3, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn([C@H]4CC[C@@](C)(O)CC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: DVAPZHWLOXXNFN-CNFHUIMDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.58, ALogP 4.61, HBA 6, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIKey: GXTJETQFYHZHNB-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: BCL6:BCOR ULight TR-FRET
Measurement: IC50 <= 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 484.99, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): COC(=O)c1cc(C#Cc2cccc(NC(=O)C(=O)O)c2)c(N(C)C)cc1O
InChIKey: OVSBJBPGJKOFJT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.37, ALogP 1.67, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XPNHHFONXMNCGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 2.99, HBA 8, HBD 1, PSA 90.68, QED 0.51
Compound (SMILES): Oc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: VAEVDYDNEAYIAT-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 586.73, ALogP 6.52, HBA 6, HBD 2, PSA 75.05, QED 0.23
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cccnc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DHPJKVWCQIYEME-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: BJPQOIMYVRHCQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 406.53, ALogP 4.75, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: CNJDAVIXUMTMCU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.28, ALogP 3.89, HBA 4, HBD 3, PSA 86.32, QED 0.66
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: DDYZDHRELNHRNM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.68, ALogP 4.22, HBA 4, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: RCSAYGIFQPCHRP-OVYBDDONSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1442.68
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAMDRPKVOXXBDI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.38, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1
InChIKey: FCMHHXZPPWBVRD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.37, ALogP 4.96, HBA 5, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: JZLPRLQRTFDCLM-MQEJUTFJSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1484.51
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIKey: SRKGDLYYDIWTBU-SOFGYWHQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.36, ALogP 2.86, HBA 8, HBD 1, PSA 129.61, QED 0.35
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: FJZVNSJPFFBPAG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 355.44, ALogP 5.19, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: LMSWVJGSEXBYNG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: QOYZJHQPOMNUHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.55, ALogP 3.61, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PCSKFQHKWWNIKM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 524.03, ALogP 4.12, HBA 7, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: SRKVPMHRTMVFDF-ZFOJSEFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]-U69,593 from Wistar rat kappa opioid receptor incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.66, ALogP 0.41, HBA 8, HBD 8, PSA 231.59, QED 0.09
Compound (SMILES): O=C(C1CC1)N1C2CCC1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: ACZJULCKNQAJHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.45, ALogP 1.14, HBA 8, HBD 2, PSA 99.41, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: STCLPZTXPMXQOZ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in HEK293 assessed as inhibition of carbachol-induced IP1 accumulation preincubated for 30 mins followed by carbachol addition and measured after 90 mins by TR-HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.83, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.8