lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCC(CO)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: GVCORBAWGGUJBM-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 571.72, ALogP 3.91, HBA 6, HBD 2, PSA 103.08, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: LHTYHUBKEFWIHB-ZDUGHIHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 900.05, ALogP -0.04, HBA 12, HBD 6, PSA 269.15, QED 0.16
Compound (SMILES): CCOC(=O)[C@H](OCc1cnnn1[C@H](Cc1ccc(O)cc1)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)OCC
InChIKey: AFLRFJGTNJILSU-GOGZTAQTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 724.72, ALogP 1.79, HBA 18, HBD 2, PSA 225.54, QED 0.1
Compound (SMILES): CNc1ccc2ccc(OCc3nnc(-n4cc(Cl)c5c(N)ncnc54)s3)cc2n1
InChIKey: ZWIIREOFJZJGJV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 438.9, ALogP 3.68, HBA 10, HBD 2, PSA 116.66, QED 0.43
Compound (SMILES): CN1CC=C(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IENMSQYLYDYHQH-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.4, ALogP 1.17, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCC(CC)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(CC)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: PODJJDFZEXASEU-CFRPJWIQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 918.74, ALogP 4.24, HBA 24, HBD 2, PSA 299.82, QED 0.1
Compound (SMILES): O=C(NCCCNc1ccnc(Nc2cccc(NC(=O)N3CCCC3)c2)n1)C1CCC1
InChIKey: PKEYNQACQWYICF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2311 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.55, ALogP 3.57, HBA 6, HBD 4, PSA 111.28, QED 0.45
Compound (SMILES): O=C(NCc1ncn[nH]1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: IWRKWNOQFFAQLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 543.4, ALogP 3.78, HBA 7, HBD 4, PSA 158.41, QED 0.24
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XDOOBNYHWWUCRX-ZNLDZGKTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 14521.12 nM (pChEMBL 4.840000152587891)
Descriptors: MW 929.13, ALogP -1.39, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: IARNTHMXUOQDQU-XVJUZEHKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 642.8, ALogP 7.3, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ncccc2s1
InChIKey: ADIGRMDOGARYJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.6, ALogP 4.58, HBA 6, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(C(F)F)c3)nn2)[C@H]1O
InChIKey: XUVUASMESZLFED-DMOAPALPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 684.64, ALogP 2.93, HBA 13, HBD 3, PSA 149.8, QED 0.18
Compound (SMILES): O=C(CC1(CC(=O)N2CCCC2)CCCC1)NCCc1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c2ccccc2)cc1
InChIKey: MBHKAJCGQUXUHS-YTTGMZPUSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to IL-17A (unknown origin) measured by SPR assay
Measurement: Kd < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 693.23, ALogP 6.42, HBA 4, HBD 3, PSA 107.61, QED 0.18
Compound (SMILES): Cc1nc(-c2ccccc2)cc(=O)n1CC1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1
InChIKey: XLCWTLKDWKZSKW-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.56, ALogP 3.77, HBA 5, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](C#N)C3)ccn2)c1
InChIKey: VGFNCEKJKJJCMQ-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.79, HBA 7, HBD 1, PSA 116.8, QED 0.63
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFFXBULETHWEOW-VJBKIIAZSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at 4 times Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1181.96
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: BSVGKYJBSHYMPI-LZLYRXPVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.89, ALogP 2.98, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)no2)cn1
InChIKey: PSWNDTMQCQCITD-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.38, ALogP 5.83, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): CC(=O)N(C)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: KWHLMLQDUKNHBO-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.68, ALogP 4.4, HBA 8, HBD 1, PSA 112.57, QED 0.47
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: ZXLUAMSMIJONAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 577.21, ALogP 4.83, HBA 5, HBD 2, PSA 59.05, QED 0.29
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2cn(C)c3ccccc23)cc1Cl
InChIKey: MLQWIWGLWAXAFA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 > 19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 358.83, ALogP 4.03, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(-c5ccoc5)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: XLDZPTJGCMJSBF-BHKYNAABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR receptor expressed in HTLA cells co-expressing TEV-fused-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment by Tango assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.54, ALogP 4.04, HBA 7, HBD 1, PSA 84.5, QED 0.42
Compound (SMILES): O/N=C(\Nc1cccc(Br)c1)c1ccc(Cl)nc1
InChIKey: OILRFSFBMHTFRA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 1 hr by methylene blue reagent based assay
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.58, ALogP 3.75, HBA 3, HBD 2, PSA 57.51, QED 0.29
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: JEJXGNDPBWMCNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 651.54, ALogP 6.08, HBA 3, HBD 1, PSA 103.72, QED 0.27
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CO)OC3)c12
InChIKey: JSFCZQSJQXFJDS-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 478.94, ALogP 4.59, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCOCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FZLQVDKBOUEZHS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 582.71, ALogP 3.28, HBA 9, HBD 2, PSA 133.83, QED 0.41
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: CUUVQTMUEVFQHL-YMPZKCBVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.64, ALogP 6.73, HBA 4, HBD 2, PSA 73.48, QED 0.44
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@H](C)Oc1ccccc1
InChIKey: PUGXENIKUPHCAF-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.45, ALogP 3.43, HBA 7, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ACFLUKTZBKNITE-VIORMFSVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING QA mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 678.47, ALogP 1.26, HBA 18, HBD 4, PSA 248.99, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QDSKFYCCEHFZAH-XVSJJFNZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 58.48 nM (pChEMBL 7.230000019073486)
Descriptors: MW 915.11, ALogP -1.78, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): CCOC(=O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: CYVGZIFZCGRMHT-ARJAWSKDSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.27, ALogP 0.64, HBA 6, HBD 2, PSA 109.35, QED 0.35
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CNCCO3)c12
InChIKey: GHVABRSDJFCWOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.99, ALogP 3.29, HBA 8, HBD 3, PSA 131.12, QED 0.33
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C(=O)C(CC4CCN(Cc6ccccc6)CC4)C5)CC3)c2c1
InChIKey: VMNLZJCWNYAWCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: GNZIEIKTMKBQKP-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WEJHFJXWIBZZTQ-AHUOXLFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-diprenorphine from mouse MOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1790.25
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC)cc3)c3c(N)ncnc32)CC1
InChIKey: HDQPOEXAULBBSR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.56, ALogP 2.58, HBA 8, HBD 1, PSA 102.4, QED 0.4
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIKey: SHXZSAGFWUZGSA-IBOCXZHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 628.77, ALogP 6.91, HBA 5, HBD 4, PSA 116.34, QED 0.06
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: URBJOVPYKWGDEJ-LNAOLWRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 618.39, ALogP -1, HBA 17, HBD 6, PSA 277.61, QED 0.19
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: YWVMUBXMAXBGMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 619.88 nM (pChEMBL 6.210000038146973)
Descriptors: MW 559.76, ALogP 6.28, HBA 5, HBD 1, PSA 66.37, QED 0.23
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1
InChIKey: HOLKSORSINFXCU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 331.38, ALogP 2.45, HBA 5, HBD 2, PSA 89.59, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4nccs4)nc23)ccc1=O
InChIKey: QQYWBZGZWKOKDH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H] DPCPX from human recombinant A2B adenosine receptor expressed in HEK293 cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.36, ALogP 1.2, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1F
InChIKey: QJNYOQCRJJMAOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in presence of veratridine and anthropleurin-C by sodium influx assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.57, ALogP 4.58, HBA 6, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: PWNZBAASKKTHKD-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 2: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a half-log series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 1.25 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 1 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated for 45 minutes and before they were read on a Spectramax M5 using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 315.34, ALogP 2.59, HBA 6, HBD 1, PSA 91.56, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(/C=C/C(=O)O)cc1
InChIKey: QZSNOYWWSMIMDW-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 435.49, ALogP 6.53, HBA 4, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): CCN(CC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: QQZUXIPREWBYRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.83, ALogP 4.86, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1CCCC1C
InChIKey: CKQCVWBSTGBKKE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.61, ALogP 1.87, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCNCC3)[nH]c2n1
InChIKey: DURVPEAYOPCPRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trademark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (trademark), 2 mM dithiothreitol, pH 7.51 was used and adjusted at 4 uM substrate, 20 mM MgCl2 and 120 um and 100 um ATP, which are ATP concentrations close to Km value of wild type and C481S mutant BTK respectively, to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the wild type or C481S mutant BTK to 0.28 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 uL of the drug solution or a control solution (4% DMSO-assay buffer), 5 uL of the substrate mixture solution, and 10 uL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 1 hour, and then quenched by adding 60 ??L of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 522.58, ALogP 4.4, HBA 7, HBD 4, PSA 121.85, QED 0.27
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: UPMMDWKICAXXHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 560.75, ALogP 5.67, HBA 6, HBD 1, PSA 79.26, QED 0.25
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCCCC6)CC5)cc4)CC3)c2c1
InChIKey: BUJHZQAFBFGPSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 65.24 nM (pChEMBL 7.179999828338623)
Descriptors: MW 593.86, ALogP 7.44, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C)CC2)CCCCC1)c1ccccc1
InChIKey: JHOUTKHANFQIQK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.52, ALogP 3.38, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CCC(Cn1ccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: JQRCRQFMLHQPQB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells at 72 hrs by Western blot analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.39, ALogP 4.21, HBA 4, HBD 2, PSA 58.28, QED 0.74
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: ZAZCXKUHBDUQPR-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 368.44, ALogP 1.87, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cc4c(cn3)OCCC4)ccc2F)[C@H]1F
InChIKey: LTQMLVAKQYOIKN-NHTJXEOOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.5, ALogP 3.8, HBA 6, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): CNCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: IRKGQXHMYKLWGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 1.95, HBA 5, HBD 2, PSA 75.5, QED 0.34
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DMYVADPKXVMAAT-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 2.55, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIKey: OMRCZUXUJTVDIM-ROUUACIJSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 471.56, ALogP 3.58, HBA 8, HBD 1, PSA 119.67, QED 0.62
Compound (SMILES): O=C(NCCO)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: KXJAITYXUIRBHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 1.72, HBA 5, HBD 2, PSA 83.7, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GHZYGSCCYQLHKJ-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.59, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCC(F)F)C3)cc2oc1=O
InChIKey: KUHCABBCAHJPQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.45, ALogP 4.55, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccc(F)c3F)[nH]c2n1
InChIKey: BEGUUMOKKGMCFT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 285.26, ALogP 2.67, HBA 4, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(Cl)c1
InChIKey: LYHGCXADSYJYPC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 306.76, ALogP 3.92, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cn1cc(Nc2ncc3cccc(OC4CCNCC4)c3n2)cn1
InChIKey: YSFKXOKSGISVTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.39, ALogP 2.24, HBA 7, HBD 2, PSA 76.89, QED 0.77
Compound (SMILES): O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O)c1cc2ccccc2[nH]1
InChIKey: VOALUBYHXLQXRI-WEWMWRJBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.58, ALogP 3.94, HBA 4, HBD 4, PSA 88.59, QED 0.41
Compound (SMILES): C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: SBNJYWNAFUZIRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.66, ALogP 4.59, HBA 9, HBD 3, PSA 99.58, QED 0.18
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCNCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZWZBXYCUIUOCOO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 581.72, ALogP 2.86, HBA 9, HBD 3, PSA 136.63, QED 0.37
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BOSHROJUQKKPJB-WUXMJOGZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.57, ALogP 4.29, HBA 6, HBD 4, PSA 124.12, QED 0.14
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: OYUDYQMFVRHPIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 572.56, ALogP 4.57, HBA 11, HBD 1, PSA 147, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: AVVCUBKDSASMOZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.61, ALogP 4.22, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): NCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BSJMRBFKESJTGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 1.69, HBA 5, HBD 2, PSA 89.49, QED 0.44
Compound (SMILES): CCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: FOHRUUBOCOTEHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1180.3 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.49, ALogP 3.5, HBA 6, HBD 1, PSA 86.35, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCNC/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FYCJWOKHMZXDCO-STOPEUEJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1490.78
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BSIYUYVHXBWCGF-CYDBCKOSSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.65, ALogP 4.57, HBA 8, HBD 4, PSA 122.11, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCO)c2)o1
InChIKey: YBHXMLDVPTWSAS-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to mouse PD-L1 assessed as dissociation constant by micro-scale thermophoresis analysis
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.48, ALogP 4.54, HBA 6, HBD 3, PSA 83.21, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2
InChIKey: QYDDQJVHZBTEMT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1
InChIKey: DDTIUWSUHLYLSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 1978 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HOFBJGYTQPUWCA-HAXDFEGKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.89, ALogP 1.96, HBA 10, HBD 4, PSA 140.57, QED 0.35
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
InChIKey: JHZIKTKGIMISPY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 437.48, ALogP 3.79, HBA 7, HBD 3, PSA 108.62, QED 0.12
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIKey: CJCZIRUIZPGUTA-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.28, ALogP 1.09, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): O=C(O)c1cnc(SCC2CCCCC2)[nH]c1=O
InChIKey: KKSDEBYDIOKQCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 268.34, ALogP 2.14, HBA 4, HBD 2, PSA 83.05, QED 0.65