lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(C)=O)[C@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@@H]12
InChIKey: BVMIUSZMZXBNPA-HJNYFJLDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 10 mins followed by DK-PGD2 addition measured after 4 mins by flow cytometry
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.47, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ONUUGLJKQIIBGJ-ILOBPARPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCN1CCC(Oc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: ICBZKFXPIBGECC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 230.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.59, ALogP 4.92, HBA 9, HBD 1, PSA 93.88, QED 0.39
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2
InChIKey: JEMZAKZZKHRMHZ-MEMLXQNLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 4.18, HBA 5, HBD 4, PSA 90.04, QED 0.61
Compound (SMILES): NCc1ccc(NC(=O)c2c([O-])ccc[n+]2Cc2nccn2Cc2ccccc2)cc1
InChIKey: DMRCMJXUFJLJKH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.48, ALogP 2.05, HBA 5, HBD 2, PSA 99.88, QED 0.45
Compound (SMILES): Cl.O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: NRXDAORSNRROBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): N#CSCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CGYJDWIDGOEQQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.48, ALogP 4.91, HBA 4, HBD 1, PSA 48.71, QED 0.58
Compound (SMILES): O=C(CCCCCCNCc1ccccc1)NO
InChIKey: SNLPPFAZSJSJSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 250.34, ALogP 2.23, HBA 3, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 3a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIKey: ATAZIWXKOZRZRN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 429.4, ALogP 3.63, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): C[C@@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: QVXAHGDCGJXOPS-LIRRHRJNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.46, ALogP 4.57, HBA 3, HBD 1, PSA 41.04, QED 0.76
Compound (SMILES): CCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: GOZPYYFAYISDDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 272.35, ALogP 2.05, HBA 5, HBD 0, PSA 45.4, QED 0.86
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)cc3)n2)cc1
InChIKey: AJYBUOXOQNLPET-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 352.41, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(CNS(C)(=O)=O)CC2)n1
InChIKey: YHLKSPPWAFZVNS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4Br)cc3)ccc12.[Br-]
InChIKey: HGSMDYBCEIXINY-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccc(Br)cn23)cc1
InChIKey: PUSUWSQYMQZASP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 470.39, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cnc(N)nc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: VZTYVJMJFGDEBA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human NCI-H727 cells expressing KRAS G12V mutant assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 492, ALogP 4.25, HBA 7, HBD 2, PSA 84.89, QED 0.44
Compound (SMILES): CCNCCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: PYXDWIWBQXUGPX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.57, ALogP 5.56, HBA 5, HBD 2, PSA 68.18, QED 0.25
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccncc1
InChIKey: PVHPZPKHRNPXOT-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 by MTT assay (Rvb = 65.01 +/- 7.01 uM)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIKey: DXOUQSZKEPSXBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 571.71, ALogP 4.79, HBA 10, HBD 3, PSA 105.57, QED 0.27
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)c(F)c4)ccc3OCC)nc12
InChIKey: AFSIULIFJJDVHG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.51, ALogP 3.52, HBA 7, HBD 3, PSA 122.13, QED 0.26
Compound (SMILES): O=S(=O)(Oc1ccccc1C(F)(F)F)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: XCMVNCXQVSNEQV-AATRIKPKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 622.62, ALogP 6.85, HBA 7, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UVEWXKOJMYQFGE-MLBLPCAVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1662.01
Compound (SMILES): c1cc(CC2CCC2)c2c(n1)N1CCNCC1CC2
InChIKey: WDUJNEUBVHIQQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): Cl.FCCOc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1
InChIKey: BDYZMACPOPKJEW-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(Cc2ccccc2)c(-c2ccccc2)c1C(F)F
InChIKey: QKTMLCGPKFUYDS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.48, ALogP 6.41, HBA 4, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1C
InChIKey: LLTSNWMQBSNMLG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.41, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: RPBPANCRQFSQRK-RYWOMTJGSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 820.09, ALogP 0.64, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): COc1ccc([C@@H](Oc2ccc(C#N)cc2Cl)[C@H](C)NC(=O)C(C)(F)F)cn1
InChIKey: KODYLAKFCAZWNX-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.82, ALogP 3.9, HBA 5, HBD 1, PSA 84.24, QED 0.75
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1nncs1
InChIKey: VZANPRWREWRZMY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 616.56, ALogP 4.69, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O
InChIKey: QRHDTFFVGFIUKH-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) catalyzed ATP hydrolysis assessed as inhibition constant by fluorescence polarization method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 375.39, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: QQUHYDVWIHRQBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4ncc[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: DQOFLXZWNXCCMA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.49, ALogP 4.73, HBA 4, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C(CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: KSEPBMMZVPGILK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.5, ALogP 5.55, HBA 4, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: OZBRAEGGHPSXJE-SUMWQHHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 1 (unknown origin) by SPR assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): NC(=O)Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)cc1
InChIKey: KRRGWHSEDYQKDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Mus musculus
UniProt: Q01063
Assay: Allosteric modulation of mouse PDE4D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.8, ALogP 4.59, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccccc34)c12
InChIKey: YBBHADVVTLEPSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.45, ALogP 5.54, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1
InChIKey: GCWJFCPMHSRKSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 16970 nM (pChEMBL 4.769999980926514)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HHBDPCCWQBHZLA-UYAOXDASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.58, ALogP 3.67, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: LGCIKUFVGKSBFD-LJLRIERRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.02, ALogP 5.11, HBA 6, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc(O)cc1
InChIKey: FZSXKKGJJJPNLY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 57.24 nM (pChEMBL 7.239999771118164)
Descriptors: MW 578.62, ALogP 3.33, HBA 8, HBD 2, PSA 149.36, QED 0.35
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(C)CS(=O)(=O)C5)cc4C)c3c2)cc1
InChIKey: NRDOHRGETHFOHC-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: In Vitro Assay GPR40 Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1× L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format. EC50 values were calculated using Prism (GraphPad) software.
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 612.78, ALogP 6.13, HBA 8, HBD 1, PSA 107.06, QED 0.19
Compound (SMILES): O=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIKey: HBJPOHDQQVIBLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.4, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): Cl.FCCOc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1
InChIKey: PZDFSTACALGBGX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(C)(=O)=O)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: POHZAMMIKLXFHR-ZOBUZTSGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 474.58, ALogP -0.24, HBA 7, HBD 3, PSA 150.98, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJDPJPUVKHWZHU-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CHA from adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 640.77, ALogP 1.75, HBA 12, HBD 5, PSA 183.83, QED 0.13
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: LRNAFJHUEUYKJR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): N#CSCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MMPNVOZVVJPJMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 339.51, ALogP 5.3, HBA 4, HBD 1, PSA 48.71, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(Cl)nc2)cc1F
InChIKey: XUXADYQVXIOPJZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.91, ALogP 2.73, HBA 9, HBD 2, PSA 115.33, QED 0.51
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccn1
InChIKey: AOSUTZCGNCJEJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: QIWKCZYPLMKZJX-HHHXNRCGSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 589.79, ALogP 5.26, HBA 8, HBD 2, PSA 102.93, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: PMIJIUBQPGGGSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.47, ALogP 2.49, HBA 5, HBD 2, PSA 111.26, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C
InChIKey: WDCZOLPCRVTBPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Cl)c12
InChIKey: CODMIPQTVMYKBE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.76, ALogP 4.04, HBA 5, HBD 1, PSA 76.83, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cc(F)c(=O)n(C)c2)c1)c1ccccc1
InChIKey: CFBUFBFJMBWHPM-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.53, ALogP 4.78, HBA 6, HBD 1, PSA 78.15, QED 0.37
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIKey: OQSYENMWQGYXMW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.5, ALogP 3.53, HBA 7, HBD 3, PSA 121.61, QED 0.29
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(Cc3cccnc3)CC(N3CCCC3)C21
InChIKey: NMHBJNRIZGIDFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 489.45, ALogP 3.51, HBA 5, HBD 0, PSA 48.91, QED 0.64
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(F)(F)F)cc(CN(C)C)c2F)c(F)c1
InChIKey: ATVKDEADBYCHSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.48, ALogP 4.98, HBA 4, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): CC(C)c1ccc(CC(=O)NCc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: WESARZWFBOCZMD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.44, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: CSQZLIGLFJJGNT-BQYQJAHWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation after 15 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.63, ALogP 4.54, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): Cn1ncc2c(=O)n(Cc3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: BLZOLNGGJICKAZ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 3.61, HBA 6, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCCCC3)c(Cl)c2)n1
InChIKey: HJBOAPCMBLXZDQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 317.82, ALogP 3.85, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c(Cl)c(C2CC2)c(Cl)n1C
InChIKey: IPZSSERKZYFAEE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 395.33, ALogP 5.17, HBA 3, HBD 1, PSA 43.26, QED 0.7
Compound (SMILES): Fc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: YOZGUJJGVBYZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human 5-HT1A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NC(C)C)c12
InChIKey: BEKSUJBQAFPFQK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.56, HBA 5, HBD 3, PSA 92.93, QED 0.71
Compound (SMILES): Cl.O=C(O)CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: ALUHPICSWDTBNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 422.31, ALogP 4.38, HBA 4, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
InChIKey: NDVMOVOEROCRIO-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.5, ALogP 4.38, HBA 8, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: DNURQZGRRIHXKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 490.56, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21
InChIKey: DHPLYCJQWJHXFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 490.56, ALogP 4, HBA 8, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: XGORDNAQWNGCSW-DOTOQJQBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 483.29, ALogP 4.57, HBA 5, HBD 1, PSA 87.9, QED 0.62
Compound (SMILES): COc1ccccc1[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
InChIKey: SPCKMVYZWVCNSY-PGUXBMHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 292.4, ALogP 2.38, HBA 5, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIKey: BYCLUAVYESDINX-KRWDZBQOSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.94, ALogP 1.87, HBA 6, HBD 2, PSA 77.31, QED 0.83
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CN(S(C)(=O)=O)C2)n1
InChIKey: XITRAJOKTSFGKQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: KEVRFMSQVMILBS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.43, ALogP 3.78, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)c1
InChIKey: YHOPAXPQWMGSQU-MRCUWXFGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2244.6 nM (pChEMBL 5.650000095367432)
Descriptors: MW 490.57, ALogP 3.14, HBA 6, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: WBFWASSTCOJLCZ-PFONDFGASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2864.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.47, ALogP 1.86, HBA 6, HBD 3, PSA 130.72, QED 0.65
Compound (SMILES): COCC(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: HURASBAMXINLCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 547.62, ALogP 1.86, HBA 13, HBD 1, PSA 134.11, QED 0.29
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(C3CCCCC3)CC1)N2
InChIKey: JEMZAKZZKHRMHZ-OYRHEFFESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.55, ALogP 4.18, HBA 5, HBD 4, PSA 90.04, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCCc2ccccc21
InChIKey: TUHHRVOIMGMMSL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 285.77, ALogP 4.32, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Clc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)cc1Cl
InChIKey: IWHKEAOARZJLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.36, ALogP 4.97, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): COC(=O)Cc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: GFUKCIXVOZBJQK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at CMV-fused TRbeta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of T3-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.4, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.59
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: RQYDQAPLARKISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of anti-IgM-stimulated BTK phosphorylation at Tyr551 in human Ramos cells pre-incubated for 1 hr followed by anti-IgM stimulation for 10 mins by Western blotting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.52, ALogP 3.41, HBA 10, HBD 3, PSA 136.77, QED 0.32
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-SHTZXODSSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: WGSFESORDBSYKY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.44, ALogP 4.35, HBA 4, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CC7)CC6)cn5)ncc4F)cc3n21
InChIKey: FOHJPPOWZXGQDX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIKey: XBOIHCUWWMWMIZ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 504.59, ALogP 4.31, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](O4)[C@@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIKey: NGFFVZQXSRKHBM-YPAWHYETSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin) using MEK1 as substrate preincubated for 60 to 120 mins followed by substrate addition measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.43, ALogP 5.3, HBA 5, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-RIEGTJTDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64