lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccccn4)CC3)nc12
InChIKey: HKQICQOKDDYTSK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.4, ALogP 2.1, HBA 16, HBD 5, PSA 291.27, QED 0.1
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: SJWJGLIJTRUXIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.38, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: VSLIKMFSUZUUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UEGBJJMDFDQDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 5.32, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: CHQLJCSENLHOPW-ZQZJLAJUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1319.63
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnc(C)s3)c2)c(C)n1
InChIKey: JGHJSVPEMJVPKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-Glu-TEV-tagged MET (unknown origin) (1050 to 1360 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 441.51, ALogP 4.08, HBA 8, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LDZZSYBRKFPWJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST5 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.58, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIKey: BSVRVRYBQFKTMV-KFWWJZLASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.51, ALogP 1.83, HBA 8, HBD 2, PSA 95.09, QED 0.68
Compound (SMILES): NC(=O)c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IQDRXCXNISQMPH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 2.8, HBA 5, HBD 2, PSA 113.23, QED 0.53
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: VGAIZXCXOWVPIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Radioligand Binding Assay: Competitive radioligand binding experiments were performed using MEMBRANE TARGET Systems (Perkin-Elmer, Boston, Mass.) for human somatostatin receptors: SSTR1 (ES-520-M400UA), SSTR2A (ES-521-M400UA), SSTR3 (ES523-M400UA), SSTR4 (ES-524-M400UA) and SSTR5 (ES-522-M400UA) receptors. (See Table 1). Respective membrane receptor preparations were prepared in assay buffer (25 mM HEPES, 10 mM MgCl2, 1 mM CaCl2, 0.5% BSA, pH=7.4) at a 1:150 dilution. Binding assays were performed using 1251-Tyr-SRIF 14 (Perkin-Elmer, NEX 3890) dissolved in 1 mM HCl. Binding assays were performed in triplicate for each concentration of ligand in a total volume of 200 μL radioligand (25 μL ligand, 25 μL radioligand, 150 μL receptors) and incubated at room temperature for 90 minutes using a shaking table. Binding was terminated by filtration through GF/B glass fiber filters that were presoaked in 0.5% polyethyleneimine for a minimum of 4 hours. Filters were washed 9× with 1000 μL ice cold wash buffer (50 mM Tris-HCl, pH=7.4, 0.2% BSA). Filters were scored, transferred into plastic test tubes and counted in a gamma counter (Wizard2, Perkin-Elmer). Determination of the Ki for each compound was performed using non-linear regression with GraphPad PRISM-5 software (GraphPad Software, Inc., La Jolla, Calif.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.52, ALogP 5.06, HBA 4, HBD 3, PSA 90.97, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIKey: SAVNTVHVERKVOD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of fXIIa (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.4, ALogP 2.15, HBA 4, HBD 3, PSA 96.79, QED 0.48
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-IRXDYDNUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): CCN(C)CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: DPBHELMHVHQEEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.71, ALogP 3.51, HBA 8, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br
InChIKey: HHZHOYGIUZUEII-XMMPIXPASA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): Cn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2c[nH]cn2)c2ccccc21
InChIKey: HAVOYAUVXMOTJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 493.44, ALogP 5.81, HBA 5, HBD 1, PSA 64.32, QED 0.28
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIKey: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 expressed in CHO cells at -120 mV holding potential by automated patch clamp electrophysiology recording
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.56, ALogP -2.09, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): N/C(=N\C(=O)NCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LWJGSJNOFIWGGP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.74, ALogP -0.09, HBA 10, HBD 8, PSA 262.62, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: OIZMOMFOLNBXHF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin)
Measurement: IC50 = 285.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.54, ALogP 1.83, HBA 9, HBD 2, PSA 126.65, QED 0.41
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(F)cc1
InChIKey: PFOKBIHGJCPFDD-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.29, ALogP 2.76, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DXKRDEGPUVHRJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZDHWXHKALUQOAP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.53, ALogP 0.97, HBA 6, HBD 5, PSA 157.33, QED 0.21
Compound (SMILES): COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
InChIKey: IALDYVNFZAPNJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-R834Q mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 389.46, ALogP 2.58, HBA 8, HBD 2, PSA 81.3, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
InChIKey: JLVRTMBMCWYGAL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP-14 (unknown origin)
Measurement: IC50 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 634.67, ALogP 4.9, HBA 6, HBD 3, PSA 136.73, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1
InChIKey: NYDIIINCGJYCSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 356.46, ALogP 3.59, HBA 8, HBD 1, PSA 76.06, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UJVAKTSNKRZVJI-XRELOVPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 657.79, ALogP 3.78, HBA 6, HBD 4, PSA 145.07, QED 0.21
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: XGCQKFFIRIFVIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 681.81, ALogP 6.2, HBA 9, HBD 2, PSA 101.1, QED 0.19
Compound (SMILES): Nc1sc(-c2ccc(-c3cn(CCCCCCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: RFQBQUGNAHLERP-FYAOQCJLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at A2BR in human NHVCF cells assessed as cAMP accumulation incubated for 30 mins in presence of PSB603 by LANCE cAMP assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 839.9, ALogP 6.6, HBA 15, HBD 5, PSA 199.35, QED 0.05
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1-c1ccccc1
InChIKey: SDAWPVIWTVUTCC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of SMARAC2 isoform B (unknown origin) expressed in U2OS cells co-expressed in NLS-ZsGreen incubated for 1 hrs by cellular target engagement assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIKey: OLFFNBYRJZHMRQ-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 116.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 581.51, ALogP 5.93, HBA 10, HBD 3, PSA 109.35, QED 0.23
Compound (SMILES): NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: GHVPEVBTYVRTHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 132.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.42, ALogP 1.27, HBA 6, HBD 2, PSA 113.87, QED 0.8
Compound (SMILES): CCCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJXMKSKEFRCAQQ-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Binding affinity to Ghrelin in human serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 3387.03
Compound (SMILES): Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1
InChIKey: DSKYHEJWWIBREA-BETUJISGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.42, ALogP 3.57, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.4, ALogP 2.1, HBA 16, HBD 5, PSA 291.27, QED 0.1
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: SJWJGLIJTRUXIZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 420.38, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UEGBJJMDFDQDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Radioligand Binding Assay: Competitive radioligand binding experiments were performed using MEMBRANE TARGET Systems (Perkin-Elmer, Boston, Mass.) for human somatostatin receptors: SSTR1 (ES-520-M400UA), SSTR2A (ES-521-M400UA), SSTR3 (ES523-M400UA), SSTR4 (ES-524-M400UA) and SSTR5 (ES-522-M400UA) receptors. (See Table 1). Respective membrane receptor preparations were prepared in assay buffer (25 mM HEPES, 10 mM MgCl2, 1 mM CaCl2, 0.5% BSA, pH=7.4) at a 1:150 dilution. Binding assays were performed using 1251-Tyr-SRIF 14 (Perkin-Elmer, NEX 3890) dissolved in 1 mM HCl. Binding assays were performed in triplicate for each concentration of ligand in a total volume of 200 μL radioligand (25 μL ligand, 25 μL radioligand, 150 μL receptors) and incubated at room temperature for 90 minutes using a shaking table. Binding was terminated by filtration through GF/B glass fiber filters that were presoaked in 0.5% polyethyleneimine for a minimum of 4 hours. Filters were washed 9× with 1000 μL ice cold wash buffer (50 mM Tris-HCl, pH=7.4, 0.2% BSA). Filters were scored, transferred into plastic test tubes and counted in a gamma counter (Wizard2, Perkin-Elmer). Determination of the Ki for each compound was performed using non-linear regression with GraphPad PRISM-5 software (GraphPad Software, Inc., La Jolla, Calif.).
Measurement: Ki = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 464.5, ALogP 5.32, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: CHQLJCSENLHOPW-ZQZJLAJUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1319.63
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LDZZSYBRKFPWJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 432.48, ALogP 4.58, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIKey: BSVRVRYBQFKTMV-KFWWJZLASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.51, ALogP 1.83, HBA 8, HBD 2, PSA 95.09, QED 0.68
Compound (SMILES): NC(=O)c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IQDRXCXNISQMPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 386.41, ALogP 2.8, HBA 5, HBD 2, PSA 113.23, QED 0.53
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: VGAIZXCXOWVPIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 0.725 nM (pChEMBL 9.140000343322754)
Descriptors: MW 471.52, ALogP 5.06, HBA 4, HBD 3, PSA 90.97, QED 0.29
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br
InChIKey: HHZHOYGIUZUEII-XMMPIXPASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIKey: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.56, ALogP -2.09, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): N/C(=N\C(=O)NCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LWJGSJNOFIWGGP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.74, ALogP -0.09, HBA 10, HBD 8, PSA 262.62, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: OIZMOMFOLNBXHF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto-4-methylpentanoyl]-LG-OC2H5 as substrate and measured upto 30 mins by microplate reader analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.54, ALogP 1.83, HBA 9, HBD 2, PSA 126.65, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DXKRDEGPUVHRJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZDHWXHKALUQOAP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.53, ALogP 0.97, HBA 6, HBD 5, PSA 157.33, QED 0.21
Compound (SMILES): COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
InChIKey: IALDYVNFZAPNJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3-ITD-D835V mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 389.46, ALogP 2.58, HBA 8, HBD 2, PSA 81.3, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
InChIKey: JLVRTMBMCWYGAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 (unknown origin) incubated for 1 hr by chemiluminescence based assay
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 634.67, ALogP 4.9, HBA 6, HBD 3, PSA 136.73, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UJVAKTSNKRZVJI-XRELOVPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells co-expressing beta-arrestin2 assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 3926 nM (pChEMBL 5.409999847412109)
Descriptors: MW 657.79, ALogP 3.78, HBA 6, HBD 4, PSA 145.07, QED 0.21
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: XGCQKFFIRIFVIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR expressed in human NCI-H2073 cells
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 681.81, ALogP 6.2, HBA 9, HBD 2, PSA 101.1, QED 0.19
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1-c1ccccc1
InChIKey: SDAWPVIWTVUTCC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human MHHHHHHGSLVPRGS-tagged SMARAC2 isoform B (S1377 to Q1486 residues) by isothermal titration calorimetric assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIKey: OLFFNBYRJZHMRQ-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 581.51, ALogP 5.93, HBA 10, HBD 3, PSA 109.35, QED 0.23
Compound (SMILES): NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: GHVPEVBTYVRTHA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human adrenergic alpha1A receptor expressed in human HEK293 cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.42, ALogP 1.27, HBA 6, HBD 2, PSA 113.87, QED 0.8
Compound (SMILES): CCCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJXMKSKEFRCAQQ-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Bos taurus
UniProt: Q9BDJ6
Assay: Binding affinity to Ghrelin in fetal bovine serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 3387.03
Compound (SMILES): Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1
InChIKey: DSKYHEJWWIBREA-BETUJISGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIPK1 in human Jurkat cells
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 339.42, ALogP 3.57, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.4, ALogP 2.1, HBA 16, HBD 5, PSA 291.27, QED 0.1
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: SJWJGLIJTRUXIZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length human recombinant HDAC4 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.38, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UEGBJJMDFDQDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Radioligand Binding Assay: Competitive radioligand binding experiments were performed using MEMBRANE TARGET Systems (Perkin-Elmer, Boston, Mass.) for human somatostatin receptors: SSTR1 (ES-520-M400UA), SSTR2A (ES-521-M400UA), SSTR3 (ES523-M400UA), SSTR4 (ES-524-M400UA) and SSTR5 (ES-522-M400UA) receptors. (See Table 1). Respective membrane receptor preparations were prepared in assay buffer (25 mM HEPES, 10 mM MgCl2, 1 mM CaCl2, 0.5% BSA, pH=7.4) at a 1:150 dilution. Binding assays were performed using 1251-Tyr-SRIF 14 (Perkin-Elmer, NEX 3890) dissolved in 1 mM HCl. Binding assays were performed in triplicate for each concentration of ligand in a total volume of 200 μL radioligand (25 μL ligand, 25 μL radioligand, 150 μL receptors) and incubated at room temperature for 90 minutes using a shaking table. Binding was terminated by filtration through GF/B glass fiber filters that were presoaked in 0.5% polyethyleneimine for a minimum of 4 hours. Filters were washed 9× with 1000 μL ice cold wash buffer (50 mM Tris-HCl, pH=7.4, 0.2% BSA). Filters were scored, transferred into plastic test tubes and counted in a gamma counter (Wizard2, Perkin-Elmer). Determination of the Ki for each compound was performed using non-linear regression with GraphPad PRISM-5 software (GraphPad Software, Inc., La Jolla, Calif.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 5.32, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIKey: BSVRVRYBQFKTMV-KFWWJZLASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.51, ALogP 1.83, HBA 8, HBD 2, PSA 95.09, QED 0.68
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br
InChIKey: HHZHOYGIUZUEII-XMMPIXPASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIKey: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.56, ALogP -2.09, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): N/C(=N\C(=O)NCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LWJGSJNOFIWGGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 568.74, ALogP -0.09, HBA 10, HBD 8, PSA 262.62, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: OIZMOMFOLNBXHF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto-4-methylpentanoyl]-LG-OC2H5 as substrate and measured upto 30 mins by microplate reader analysis
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.54, ALogP 1.83, HBA 9, HBD 2, PSA 126.65, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DXKRDEGPUVHRJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
InChIKey: IALDYVNFZAPNJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 389.46, ALogP 2.58, HBA 8, HBD 2, PSA 81.3, QED 0.55
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UJVAKTSNKRZVJI-XRELOVPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 657.79, ALogP 3.78, HBA 6, HBD 4, PSA 145.07, QED 0.21
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: XGCQKFFIRIFVIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR expressed in human A-431 cells
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 681.81, ALogP 6.2, HBA 9, HBD 2, PSA 101.1, QED 0.19
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1-c1ccccc1
InChIKey: SDAWPVIWTVUTCC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human MHHHHHHGSLVPRGS-tagged SMARAC2 isoform B L1412P/P1413V/S1414N mutant (S1377 to Q1486 residues) by isothermal titration calorimetric assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIKey: OLFFNBYRJZHMRQ-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650E mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.93, HBA 10, HBD 3, PSA 109.35, QED 0.23
Compound (SMILES): CCCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJXMKSKEFRCAQQ-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Bos taurus
UniProt: Q9BDJ6
Assay: Binding affinity to Ghrelin in fetal bovine serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 3387.03
Compound (SMILES): Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1
InChIKey: DSKYHEJWWIBREA-BETUJISGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to human RIPK2 in HEK293 cells
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 339.42, ALogP 3.57, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 715.4, ALogP 2.1, HBA 16, HBD 5, PSA 291.27, QED 0.1
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: SJWJGLIJTRUXIZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of full length human recombinant HDAC5 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.38, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UEGBJJMDFDQDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 0.585 nM (pChEMBL 9.229999542236328)
Descriptors: MW 464.5, ALogP 5.32, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br
InChIKey: HHZHOYGIUZUEII-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIKey: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP -2.09, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): N/C(=N\C(=O)NCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LWJGSJNOFIWGGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 568.74, ALogP -0.09, HBA 10, HBD 8, PSA 262.62, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: OIZMOMFOLNBXHF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin)
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.54, ALogP 1.83, HBA 9, HBD 2, PSA 126.65, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DXKRDEGPUVHRJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38delta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
InChIKey: IALDYVNFZAPNJV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin)
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 389.46, ALogP 2.58, HBA 8, HBD 2, PSA 81.3, QED 0.55