lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCN(Cc2ccccc2)C1
InChIKey: OGDKKEHMGDIKNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 430.47, ALogP 2.04, HBA 7, HBD 3, PSA 130.13, QED 0.44
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccsc2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: PJPRLHZAXQDONN-NKAWTWKPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 747.86, ALogP 6.68, HBA 11, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): O=C(NCCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: CDZYDVHBZZIWIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 545.37, ALogP 3.88, HBA 9, HBD 4, PSA 141.97, QED 0.08
Compound (SMILES): CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1
InChIKey: VCZDFACOFNRTMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.38, ALogP 2.52, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1F
InChIKey: ZOIHUPOFQMLIJD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.44, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: QNKMXCMJVQFBLM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human blood
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.92, ALogP 6.33, HBA 5, HBD 1, PSA 60.05, QED 0.36
Compound (SMILES): O=C1C=C(Br)C(=O)c2c(O)cccc21
InChIKey: QQUYEYJPZLCULC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.05, ALogP 2.05, HBA 3, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C)CC6)nn5)cc4)C3)c(C)n2n1
InChIKey: PZNHEXFQJDQUNE-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 511.68, ALogP 3.32, HBA 9, HBD 0, PSA 78.58, QED 0.39
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: VBQQFCSDLTVNFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): CNC(=O)c1csc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIKey: HTIKLACDAWVQKE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.4, ALogP 2.8, HBA 9, HBD 1, PSA 111.62, QED 0.51
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCCc1cc2ccccc2[nH]1
InChIKey: LRMMEHBXFKPQNE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1432.19 nM (pChEMBL 5.840000152587891)
Descriptors: MW 595.13, ALogP 4.07, HBA 7, HBD 7, PSA 156.09, QED 0.08
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccc(N)nc6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: UAZRNUYGVNUMRW-OAQYLSRUSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 579.63, ALogP 3.6, HBA 9, HBD 2, PSA 107.92, QED 0.36
Compound (SMILES): CNCCN(C)c1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: QOVUTRGYNCZFOX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 1.97, HBA 7, HBD 2, PSA 82.62, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(CNCC(O)CNC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: TYSLCNCHLZPVES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.59, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccccn2)nn1C(=O)c1ccccc1F
InChIKey: GPUPPHWIRAOZNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.42, ALogP 3.8, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: UVCVSICHKTWBQY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.9, ALogP 5.08, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: VNSSVXSCLBTOIH-WIOPSUGQSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 633.65, ALogP 4.85, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCC(O)CC1
InChIKey: JCERYAUIZMAWPO-CNSWMUILSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 274.36, ALogP 1.41, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): O=C1NC(NCC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HHSNDNONCUTNQR-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.14, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCO3)C2(C)C
InChIKey: MFZAHAAVYSHLCP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.58, ALogP 4.47, HBA 7, HBD 1, PSA 92.81, QED 0.43
Compound (SMILES): CC1(COc2cccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCNC4)n3)c2)COC1
InChIKey: MIJUFQYOLKHXTE-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: SITLNVWOBYMNDF-PTBMNMLPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.62, ALogP 5.94, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2nc3ccc(C(=O)O)cc3o2)CC1
InChIKey: AVTQNJUAKOOQDC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.4, ALogP 5.93, HBA 7, HBD 1, PSA 95.84, QED 0.34
Compound (SMILES): Cn1ncc2c(NC34CC(C#N)(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: NDODALBBIWUQQO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 324.39, ALogP 1.12, HBA 8, HBD 3, PSA 117.47, QED 0.75
Compound (SMILES): COc1ccc(C=NNC(=O)CNc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: PRIUFOLCZLZHND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 2, PSA 88.5, QED 0.49
Compound (SMILES): Nc1nccc2cc(-c3cccc(B(O)O)c3)ccc12
InChIKey: CCUGLTODPQTEBR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 264.09
Compound (SMILES): COc1cc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)ccc1Cl
InChIKey: ZEBRDVWHBJXIBX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 373.85, ALogP 2.67, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): Oc1ccc(-c2cc3ccccc3o2)cc1O
InChIKey: QPFCLLLGXPKQLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 226.23, ALogP 3.51, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2F)[C@H]1NC(C)=O
InChIKey: QMKCMEYHJVCXGK-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 458.57, ALogP 4.34, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cc(F)ccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YHVJCKVTHDFYBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 141.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.4, ALogP 5.22, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): CCC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: NPMIIJFBVHEICF-ZKALYJGSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 450.66, ALogP 4.62, HBA 4, HBD 4, PSA 97.99, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccc2ccccc2c1
InChIKey: VLFIBMVZVMWICP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.51, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MIUQHCNGSIQZOV-GRXQJBFDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 435.44, ALogP 0.67, HBA 10, HBD 4, PSA 153.34, QED 0.36
Compound (SMILES): N#CCSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIKey: DRTDDTWOOFJKOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 317.76, ALogP 2.38, HBA 6, HBD 1, PSA 87.36, QED 0.59
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCOC3)nc21
InChIKey: PEIWWPXSRBKGGF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.4, ALogP 2.66, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
InChIKey: DJUWADUNXSFHSV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 313.36, ALogP 2.58, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccc(Cl)cc3)c(/C=N/c3ccc(/N=C/c4cn5c(c4-c4ccc(Cl)cc4)-c4cc(OC)c(OC)cc4CC5)cc3)cn1CC2
InChIKey: IKAVVQHSMHYMDJ-OHKUQIHYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 (unknown origin) aggregation for 2 hrs by ThT fluoroscence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 807.78, ALogP 11.91, HBA 8, HBD 0, PSA 71.5, QED 0.13
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: ZTBJFQZREBPBTH-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: SVUITGIIKADDAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.43, ALogP 2.71, HBA 9, HBD 1, PSA 107.11, QED 0.69
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-IYARVYRRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 96.01 nM (pChEMBL 7.019999980926514)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: JRBSUBVCXWQXJL-LBPRGKRZSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP 2.41, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): Cc1nc2c(cc1-c1cnn(C)c1)CC1(CCN(C(=O)Cc3ccc(F)cc3)C1)N2
InChIKey: XCLJCKGMWOMANO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 405.48, ALogP 3.11, HBA 5, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: FYLTWYACRCCBDC-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OCC(F)(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: KBSRPHVCAQMYOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 691.64, ALogP 4.68, HBA 11, HBD 2, PSA 132.61, QED 0.16
Compound (SMILES): Cc1oc2ncn(CCN3CCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FAZNWIGAOYXZGW-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed as DNA methylation using pdI-pdC DNA as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 150 mins by radioactive methylation assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.49, ALogP 0.69, HBA 9, HBD 2, PSA 153.42, QED 0.56
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIKey: JGOPXTSIOCHJAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 420.33, ALogP 3.47, HBA 7, HBD 2, PSA 111.86, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1cccc(Cl)c1
InChIKey: GDEDLUGXYVYGGS-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 15315 nM (pChEMBL 4.820000171661377)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
InChIKey: RITHSQHPTNJAHO-GBXCKJPGSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 534.49, ALogP 2.86, HBA 9, HBD 3, PSA 132, QED 0.25
Compound (SMILES): Oc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)cc1O
InChIKey: PNYPTXNTWSOBAX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 3, PSA 74.07, QED 0.33
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(NC2CC2)n1
InChIKey: XONNGCMJURGJCB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 18238.96 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.98, ALogP 2.58, HBA 8, HBD 6, PSA 136.12, QED 0.2
Compound (SMILES): O=C1NC(N[C@@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-CGYDICSFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIKey: FPBUOOSSZPDGTF-NLRVBDNBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.48, ALogP 2.9, HBA 7, HBD 1, PSA 112.65, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: GLSQTACXCZUMHP-LBPRGKRZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.32, ALogP 2, HBA 5, HBD 3, PSA 126.07, QED 0.67
Compound (SMILES): Fc1ccc(/C=N/c2cnc3[nH]cc(-c4cncc(F)c4)c3c2)cc1
InChIKey: QLTKRDRXFYPZBY-HCGXMYGOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 334.33, ALogP 4.65, HBA 3, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: GQCPOWLHVMDLGD-YOWUXWTGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1783.18
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ccccn2)c(=O)[nH]c1=O
InChIKey: CPKJNCZVRRCLFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 293.33, ALogP 2.21, HBA 4, HBD 1, PSA 67.75, QED 0.8
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)c3cnc[nH]3)C2)cn(C)c1=O
InChIKey: ZNTWJRFWFLOBJV-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.51, ALogP 2.99, HBA 6, HBD 1, PSA 88.81, QED 0.54
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(F)ccc32)N1
InChIKey: GUOCHKDKIYBOCX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.37, ALogP 4.01, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CCc3ccccc3)C2=O)c1I
InChIKey: SYEIDCXSQUSSTJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.3, ALogP 2.41, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCNC(=O)Nc1ccc2ccccc2c1
InChIKey: DKCXMVMALUHEGO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.65, ALogP 3.83, HBA 9, HBD 5, PSA 170.22, QED 0.15
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1C
InChIKey: LQLBTQHYKWIILX-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.46, ALogP 5.42, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC1(F)COC1
InChIKey: ZSKQWKHUYNQALT-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value. This was determined by calculation of the concentration of compound that was required to give a 50% reduction in tracer compound binding to ER alpha-LBD.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.56, ALogP 4.85, HBA 4, HBD 2, PSA 49.52, QED 0.31
Compound (SMILES): O=C(CCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: DSMJDMVIEKFZNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 664.5, ALogP 5.02, HBA 10, HBD 5, PSA 171.07, QED 0.04
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(OC)cc3OC)n2)cc1
InChIKey: CIRWWRSMLZIOQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.41, ALogP 4.5, HBA 5, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]2C=C3[C@@H]4[C@@H](O)C[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]21O)C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4O[C@@]5(CCC(C)(C)O5)[C@@H](C)[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7
InChIKey: ORQGJGXNWBQQPK-SLEPEMCHSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 899.22, ALogP 6.4, HBA 11, HBD 5, PSA 163.85, QED 0.18
Compound (SMILES): CC(N)COc1cc(F)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: QEQSXUNICLDJFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.54, ALogP 2, HBA 8, HBD 3, PSA 128.04, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCOC)c23)c1
InChIKey: PTHFBMBEROJQSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.47, ALogP 4.74, HBA 6, HBD 2, PSA 89.28, QED 0.32
Compound (SMILES): Cc1nn2cc1CN(C)N1CCC(O)(CCNC(=O)c3nn(C)c4ccc(cc34)Nc3nccc-2n3)CC1
InChIKey: VECWYUYACRLPAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.61, ALogP 1.91, HBA 11, HBD 3, PSA 129.26, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: OAAQMANTUMMVGF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.3, ALogP 5.52, HBA 7, HBD 0, PSA 91.15, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CC[C@H](N)C4)c23)c1
InChIKey: ANIAMVCTFTXWML-LBPRGKRZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length C-terminal his6-tagged human recombinant PKCtheta using -FAMRFARKGSLRQKNV-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 338.8, ALogP 2.69, HBA 5, HBD 2, PSA 94.62, QED 0.75
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: VOMDKRFMVUYOOQ-VBKFSLOCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: ZUPHYBXQUOQKRE-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NCc3ccccc3)cc1)n2CCC(C)C
InChIKey: YEDMNOZIAFUYSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.68, ALogP 6.44, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2CS(=O)(=O)C2)cc1NC(=O)c1csc2ccccc12
InChIKey: KKZZZDIVUDLYJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.61, ALogP 4.13, HBA 7, HBD 3, PSA 117.26, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: XRDWYFNRQIGXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 384.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(F)c2)c1
InChIKey: NZJGPNDIGAOIGY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 267.69, ALogP 2.73, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): CN(C)CCc1n[nH]c2ccc(O)cc12
InChIKey: HPXSSTRGWNQATI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 205.26, ALogP 1.37, HBA 3, HBD 2, PSA 52.15, QED 0.8
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCCCC3)cc(=O)c2c1
InChIKey: AMPHAZIYGFLWJC-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: PI3K-Alpha kinase (PIK3CA) activity, wild-type and H1047R mutant and determining IC50 values for inhibitors: Recombinant, catalytically active human full length PIK3KA Wild-type and H1047R mutant were purchased as 1:1 complex of N-terminal 6×his tagged p110<(catalytic) and untagged p85<(regulatory subunit) from EMD Millipore Sigma (cat. no. 14-602M and 14-792M, respectively). The enzyme stocks were diluted to 5× stocks in buffer (20 mM HEPES pH 7.4, 100 mM NaCl, 0.5 mM EGTA, 0.01% triton-x-100) just before use. PIP2diC8 (Avanti Polar Lipids Inc., cat. no. 850185) or phosphoinositol-4,5-bisphosphate with phosphoserine (PIP2:PS) membrane (Thermo Fisher Scientific, cat. no. PV5100) was used as lipid substrates. PIP2diC8 lyophilized powder and PIP2:PS (1:19) membrane stock (1 mM in PIP2) were separately dissolved in milliQ water to a concentration of 250 uM and stored in −20° C. 10 mM stocks of compounds were serially diluted (3×) in neat DMSO and stored in a dessicator at room temperature. 5× compound stocks in 25% DMSO were prepared fresh from neat DMSO stocks. Wild-type (WT) and H1047R mutant protein, along with buffer components (except ATP), were incubated with or without compound at 27° C. for 1h. After incubation, the reaction was initiated by the addition of 5 uL of 125 uM ATP. A typical assay mixture (25 uL) comprised 40 mM HEPES buffer, pH 7.4, 25 mM MgCl2, 0.01% v/v triton-X-100, 5% v/v DMSO, 20 mM NaCl, 1-5 nM wt or H1047R, 25 uM ATP, and 50 uM PTP2diC8 or PTP2 in membrane. The reaction was allowed to proceed until about 1000 conversion (2.5 uM ADP) after which time, 10 uL of reaction mixture was quenched with 25 uL of transcreener reagent (Transcreener ADP2 FI assay kit, BellBrook labs, Cat. No. 3013). The contents were incubated at rt for 1h and fluorescence was measured using a plate reader (Paradigm, Molecular Devices). The same assay was also run at pH 6.0 or 6.4 using MOPS buffer (Fisher BioReagents, CAS 1132-61-2). A calibration curve was generated under identical buffer conditions with varying ADP amounts. Using that, the observed fluorescence was converted to uM ADP.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.48, ALogP 4.96, HBA 5, HBD 2, PSA 82.78, QED 0.62
Compound (SMILES): COc1cc(-c2scnc2C)c(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: PWPAOVSRKMPDRI-SKSOZTCFSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 578.68, ALogP 3.44, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): CN(C)[C@@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O
InChIKey: LCBIIIVFFODXJG-IUCAKERBSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae DapE at 100 degreeC incubated for 10 mins by ninhydrin based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.33, ALogP -0.39, HBA 5, HBD 4, PSA 144.24, QED 0.4
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1
InChIKey: OYKWYRXQWVBQQH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(NC(C)CO)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: AVDISIKMHVXATN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.56, ALogP 3.5, HBA 10, HBD 5, PSA 137.83, QED 0.24
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc2n1
InChIKey: OTHYGYNOCOBONC-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CC(C)(O)c1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIKey: HTKDZSSUNSIGLN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.34, ALogP 2.6, HBA 8, HBD 1, PSA 95.18, QED 0.66
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: CCBILSQKHWBPBT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.58, ALogP 4.22, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCCCN(CC(=O)Nc1ccccc1C)Cc1ccc2ccccc2c1
InChIKey: QQVAYJRQVBERGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.5, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.58